398491-61-7|tert-Butyl 3-amino-6,6-dimethylpyrrolo[3,4-c]pyrazole-5(1H,4H,6H)-carboxylate| Ambeed

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Quality Control of [ 398491-61-7 ] Purity: 95% SDS Specification

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Product Details of [ 398491-61-7 ]

CAS No. :	398491-61-7
Formula :	C₁₂H₂₀N₄O₂
M.W :	252.31
SMILES Code :	O=C(N(C1)C(C)(C)C2=C1C(N)=NN2)OC(C)(C)C
MDL No. :	MFCD08275051
InChI Key :	XOQXOJPUZGHMLL-UHFFFAOYSA-N
Pubchem ID :	40152088

Safety of [ 398491-61-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Application In Synthesis of [ 398491-61-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 398491-61-7 ]

[ 398491-61-7 ] Synthesis Path-Downstream 1~35

1
[ 16234-14-3 ]
[ 398491-61-7 ]
[ 898044-40-1 ]

Yield	Reaction Conditions	Operation in experiment
68%	With triethylamine; In ISOPROPYLAMIDE; at 150℃; for 0.0833333h;Microwave irradiation;	Example 2: 3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-6,6-dimethyl-Lambda/-[trans-2- phenylcyclopropyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1W)-carboxamide.2a 2Preparation of Compound 2a: rert-butyl-3-[(2-chlorothieno[3,2-cdpyrimidin-4-yl)amino]-6,6- dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate.; To a stirring solution of ferf-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1/7)- carboxylate (2.4g, 9.5 mmol) in DMA (1OmL) was added 2,4-dichlorothieno[3,2-c/]pyrimidine(2.05g, 1.05eq) and triethylamine (2.64ml, 2eq). The resulting mixture was heated to 1500C for 5 minutes in microwave reactor. Saturated NaHCO3 was added and the mixture was extracted with ethyl acetate. The organic layer was dried over sodium sulfate, concentrated in vacuo. The residue was washed with methylene chloride. Compound 2a (2.71 g, 68%) was obtained as a brown solid and directly carried onto the next without further purification. LCMS (API-ES, M+H+): 421. To a stirring mixture of compound 2a(0.102g, 0.24mmol) in CH2CI2 (2ml), was added TFA (2ml). The resulting mixture was stirred at room temperature for 2h. After the reaction mixture was concentrated in vacuo, a solution of TEA (135ul, 4eq) in MeCN (1ml) CH2CI2 (1ml) was added and followed by trans-2- phenylcyclopropyl isocyanate. The resulting mixture was stirred at room temperature for 1h. The reaction mixture was purified by prep-HPLC to provide compound 2 as a white solid (0.021 g, 18%). 1H NMR (CD3OD) delta: 1.04 - 1.12 (m, 2 H), 1.69 (d, J=3.28 Hz, 2 H), 1.95 (m, 1 H), 2.67 - 2.73 (m, 1 H), 4.48 (s, 2 H), 7.01 - 7.06 (m, 3 H), 7.11 - 7.17 (m, 2 H), 7.25 (d, J=5.31 Hz, 1 H), 8.05 (d, J=4.55 Hz, 1 H). Anal. (C^H^NyOSCI.OLambdaHOAc.O^HaO) C, H, N. HPLC: >95% purity.

References: [1]Patent: WO2006/72831,2006,A1 .Location in patent: Page/Page column 44.

2
[ 398491-61-7 ]
[ 16269-66-2 ]
N-(6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With hydrogenchloride; In 1,4-dioxane; ISOPROPYLAMIDE; at 140℃; for 0.5h;Microwave irradiation;	Example 1 : beta.beta-dimethyl-W-ttrans^-phenylcyclopropyll-S-tthienoES.Z-dlpyrimidin^-ylaminoJAbeta- dihydropyrrolo[3,4-c]pyrazole-5(1W)-carboxamide; .Preparation of Compound 1a: Lambda/-(6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3- yl)thieno[3,2~d]pyrimidin-4-amine.; To a stirring solution of ferf-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)- carboxylate (0.62g, 2.46 mmol) in DMA (3mL) was added 4-chlorothieno[3,2-c/]pyrimidine(0.44g, 1.05eq) and 4N HCI solution in 1,4-dioxane (0.65ml, 1.05eq). The resulting mixture was heated to 1400C for 0.5 EPO <DP n="45"/>hours in microwave reactor. It was cooled to room temperature and the compound 1a was precipitated. Filtration and washing with CH2CI2 provided compound 1a as a yellow solid (0.48 g, 68% yield). Compound 1a was directly carried onto the next reaction without further purification. LCMS (API-ES, M+H+): 287.0. To a stirring mixture compound 1a(0.12g, 0.42mmol), and TEA (0.117ml, 2eq) in DMSO (1ml) and CH2CI2 (2ml) was added trans-2-phenylcyclopropyl isocyanate (0.068ml, 1.1eq). The resulting mixture was stirred at room temperature for 2h. The reaction mixture was purified by prep-HPLC to provide the title compound 1 as a white solid (0.019g, 10%). 1H NMR (CD3OD) delta: 1.06 (m, 1H), 1.11 (m, 1H), 1.68 (d, J=4.04 Hz, 6 H), 1.98 (m, 1 H), 2.69 (m, 1 H), 4.43 (s, 2 H), 7.01 - 7.07 (m, 3 H), 7.11 - 7.17 (m, 2 H), 7.34 (d, J=5.56 Hz, 1 H), 8.04 (d, J=5.31 Hz, 1 H), 8.59 (s, 1 H). Anal. (C23H23N7OS-CSHOACO-SH2O) C, H, N. HPLC: >95% purity.

References: [1]Patent: WO2006/72831,2006,A1 .Location in patent: Page/Page column 43-44.

Yield	Reaction Conditions	Operation in experiment
		Analogously, the following compounds can be prepared, starting from the appropriate 3-cyano-4-oxo-1-pyrrolidine carboxylate: 3-amino-5-acetyl-4,6-dihydropyrrolo[3,4-c]pyrazole m.p. 259-260 C.; (M+H)+=166 3-amino-5-(carbo-tbutoxy)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole m.p. 100-102 C. (M+H)+=252 3-amino-5-(carbo-tbutoxy)-6-benzoxymethyl-4,6-dihydropyrrolo[3,4-c]pyrazole (M+H)+=345

4
[ 398491-61-7 ]
[ 76513-69-4 ]
[ 1046788-34-4 ]

Yield	Reaction Conditions	Operation in experiment
18%	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃;	Intermediate J(i): tert-butyl 3-amino-6,6-dimethyl-1 -[2-(trimethylsilyl)ethoxy]methyl}-4,6- dihydropyrrolo[3,4-c]pyrazole-5(1 H)-carboxylate.; To a suspension of tert-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1 /-/)-carboxylate (8.5 g, 33.9 mmol) and diisopropyl ethylamine (18mL, 3.0 equiv) in <n="66"/>dichloromethene (200 ml_) was added 2-(trimethylsilyl)ethoxymethyl chloride (6.0 ml_, 1.0 equiv) dropwise at 0 0C under nitrogen. The mixture was been stirred at 0 0C under nitrogen for two hours then warmed to room temperature and stirred over night. The reaction mixture was concentrated and purified by column chromatography to give the title compound J[i] as a white solid (2.27 g, 18%). 1 H NMR (400 MHz, METHANOL-^): delta ppm 0.81- 0.97 (m, 2 H) 1.45- 1.59 (m, 9 H) 1.72 (d, J=5.29 Hz, 13 H) 3.53- 3.67 (m, 2 H) 4.26 (d, J=7.55 Hz, 2 H) 5.17 (s, 2 H). 2D-NOESY NMR showed proton at 5.17 ppm is correlated with proton at 1.72ppm.

References: [1]Patent: WO2008/96260,2008,A1 .Location in patent: Page/Page column 64-65.

5
[ 718632-47-4 ]
[ 398491-61-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	With methanol; lithium hydroxide; at 20℃; for 2h;	EXAMPLE B1 : N2-ethyl-5-fluoro-N4-(5-(r(2S.5R)-4-(3-methoxypropyn-2.5- dimethylpiperazin-i-yllcarbonvD-theta.theta-dimethyl-I lambda.delta.beta-tetrahvdropyrroloPlambda-cipyrazol-S- vhpyrimidine-2,4-diamine acetate salt; lntermediate BKi): Tert-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1 H)-carboxylate.; To a slurry of 5-tert-butyl 1 -ethyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4- c]pyrazole-1 ,5-dicarboxylate (25.00 g, 77.1 mmol) in MeOH (50 ml_) was added LiOH(1.92 g, 77.1 mmol). The reaction was stirred at room temperature for 2h then concentrated. The crude reaction mixture was taken up in EtOAc (50 mL) then washed with NaHCO3 (20 mL) and water (20 mL). The organic layer was dried (MgSO4), filtered and concentrated to give an orange solid which was triturated with ACN then filtered and rinsed with ACN (50 mL) to give the title compound BKi) as a white solid (14.8 g, 76%).1H NMR (300 MHz, DMSO-cfe) delta ppm 1.40- 1.46 (m, 9 H), 1.47- 1.54 (m, 6 H), 4.03- 4.17(m, 2 H), 4.95 (br. s., 1 H), 11.15 (s, 1 H). Mass spectrum: Calcd for C12H21N4O2 (M+H):253. Found 253.
	With methanol; sodium hydroxide; water; at 20℃; for 3h;	Intermediate EKII): te/t-Butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole- 5(1H)-carboxylate <n="37"/>Reagent 5-tert-butyl 1 -ethyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4- c]pyrazole-1 ,5-dicarboxylate, EKI).(10.97q. 33.9mmol) was dissolved in MeOH (20OmL) after which NaOH (5eq, 169mmol) was added. After stirring the mixture at room temperature for 3h, the starting material disappeared. After removal of MeOH, add H2O and AcOEt was added, and the product was extracted with AcOEt and dried over Na2SO2 followed by concentration to afford EKII).

References: [1]Patent: WO2008/96260,2008,A1 .Location in patent: Page/Page column 43-44.
[2]Patent: WO2008/125945,2008,A2 .Location in patent: Page/Page column 35-36.

6
[ 398491-61-7 ]
[ 2927-71-1 ]
[ 1046788-00-4 ]

Yield	Reaction Conditions	Operation in experiment
50%		Intermediate BKiQ: tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1 H)-carboxylate.; To a solution of BKi) (8.01 g, 31.7 mmol) and 2,4-dichloro-5-fluoro pyrimidine (5.30 g,31.7 mmol) in DMSO (40 mL) was added potassium dihygrogenphosphate (4.32 g, 31.7 mmol) followed by H3PO4 (0.62 g, 6.4 mmol). The reaction was placed in a 95 0C oil bath and heated for 2Oh. The crude reaction was cooled to room temperature then poured into ice cold NaHCO3 (sat, 100 mL) followed by addition of EtOAC (75 mL). The resulting mixture was filtered to give the desired compound BKN) as a white solid (6.1 g,50%). 1H NMR (300 MHz, DMSO-J6) delta ppm 1.35- 1.50 (m, 9 H), 1.56- 1.65 (m, 6 H),4.37- 4.64 (m, 2 H), 8.09- 8.42 (m, 1 H), 10.70 (br. s., 1 H), 12.53 (br. s., 1 H). Mass spectrum: Calcd for C16H2ICIFN6O2 (M+H): 383. Found 383.

References: [1]Patent: WO2008/96260,2008,A1 .Location in patent: Page/Page column 43-44.

7
[ 398491-61-7 ]
[ 1046788-84-4 ]
[ 1046789-97-2 ]

Yield	Reaction Conditions	Operation in experiment
70%		EXAMPLE N1 : 5-(r(2S,5R)-2,5-dimethyl-4-(tetrahvdro-2H-pyran-4- ylmethyl)piperazin-1-yllcarbonyl}-lambda/-r5-fluoro-2-(methoxymethyl)pyrimidin-4-yll-6,6-dimethyl-1 ,4,5,6-tetrahvdropyrrolor3.4-clpyrazol-3-amine.; Intermediate NKi): terf-butyl 3-[5-fluoro-2-(methoxymethyl)pyrimidin-4- yl]amino}-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1/-/)-carboxylate.; To a solution of terf-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole- 5(1/-/)-carboxylate (3.00 g, 11.6 mmol) and 4-chloro-5-fluoro-2- (methoxymethyl)pyrimidine (2.06 g, 11.6 mmol) in DMSO (8 mL) was added potassium dihygrogenphosphate (1.58 g, 2.3 mmol) followed by H3PO4 (0.29 g, 2.3 mmol). The reaction was place in a 90 0C oil bath and heated for 2Oh. The crude reaction was cooled to room temperature then poured into ice cold NaHCO3 (60 mL) and extracted with EtOAc (2 x 30 mL). The combined organic extracts were washed with brine then dried (MgSO4), filtered and concentrated. The crude solid was triturated with EtOAc to provide the title compound NKi) as a white solid (3.2 g, 70%). 1H NMR (300 MHz, DMSO-c/6) delta ppm 1.44 (s, 9 H), 1.59 <n="77"/>(S, 3 H), 1.61 (s, 3 H), 3.34 (s, 3 H), 4.29 - 4.44 (m, 2 H), 4.45 - 4.64 (m, 2 H),8.32 (d, J=3.20 Hz, 1 H), 10.25 (br. s., 1 H), 12.24 (br. s., 1 H). Mass Spectrum:Calcd for Ci8H25FN6O3 (M+H): 393. Found: 393.

References: [1]Patent: WO2008/96260,2008,A1 .Location in patent: Page/Page column 75-76.

8
[ 398491-61-7 ]
[ 76513-69-4 ]
[ 1046788-34-4 ]
[ 1072102-16-9 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃;	Intermediate EKIII-2): tert-Butyl 3-amino-6,6-dimethyl-1-[2- (trimethylsilyl)ethoxy]methyl}-4.6-dihydropyrrolo[3,4-c]pyrazole-5(1 H)-carboxylateMe3SiTo the mixture of the intermediate EKII) (87g), methylene chloride (1.74L) and diisopropylethylamine (87g) at O0C were added 2-(trimethylsilyl)ethoxymethyl chloride (63g) drop wise at O0C (1 hour addition). The reaction mixtures were stirred at room temperature over night. The reaction was a light brown solution. Then the mixture was concentrated to give a light yellow/brown oil and the residue was mixed with ethyl acetate and the salts were filter off. The mixture was purified with silica gel (2:1 to 1:1 EtOAc/Hexane with 0.5% of TEA) to afford the regioisomers EKIII-2) (24g, >90% purity by HPLC) and E(III-D (1Og, >98% purity by HPLC). 1H NMR (400 MHz, CD3OD) ppm - 0.03 (s, 9H) 0.88 (t, J=8.2 Hz, 2H) 1.48 and 1.53 (s, 4.5H each, a total of 9H), 1.70 (s, 3H), 1.72 (s, 3H), 3.56-3.62 (m, 2H), 4.24-4.26 (m, 2H), 5.16 (s, 2H).

References: [1]Patent: WO2008/125945,2008,A2 .Location in patent: Page/Page column 35-36.

9
[ 106556-63-2 ]
[ 398491-61-7 ]

References: [1]Patent: WO2013/91773,2013,A1 .

10
2-[(tert-butoxycarbonyl)(2-cyanoethyl)amino]-2-methylpropanoic acid [ No CAS ]
[ 398491-61-7 ]

References: [1]Patent: WO2013/91773,2013,A1 .
[2]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2107 - 2150.

11
[ 946497-94-5 ]
[ 398491-61-7 ]

Yield	Reaction Conditions	Operation in experiment
46%	With hydrazine hydrochloride; In ethanol; at 85℃; for 18h;	Hydrazine hydrochloride (4.95 g, 72.4 mmol) was added to a solution of tert-butyl 4- cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate (11.5 g, 48.2 mmol) in EtOH (300 mL) and the reaction mixture was stirred at 85 C for 18 hours then concentrated in vacuo. The residue was taken up in EA (200 mL), washed with sat. aq. NaHC03, dried over magnesium sulfate and concentrated in vacuo. Purification by column chromatography (3% MeOH in EA) afforded the title compound (5.5 g, 46%) as an off-white solid. 1H NMR (DMSO-d6) delta 11.12 (s, 1 H), 5.05 (s, 2H), 4.11-4.07 (m, 2H), 1.50-1.48 (m, 6H), 1.44-1.41 (m, 9H).
38.4%	With acetic acid; hydrazine; In ethanol; at 85℃; for 16h;	Acetic acid (2.8 mL, 49.7 mmol) was added to tert-butyl 4-cyano-3-hydroxy-2,2-dimethyl-2,5-dihydro-1H-pyrrole-1-carboxylate 13k(1.48 g, 6.21 mmol) in ethanol (17 mL) at room temperature, followed by hydrazine (0.97 mL, 31.1 mmol) and the reaction mixture was heated at 85 C for sixteen hours. The reaction mixture was cooled and concentrated. The residue was dissolved in ethyl acetate,washed with saturated sodium bicarbonate, then saturated sodiumchloride, dried over magnesium sulfate, filtered, and concentrated.The residue was purified by silica gel chromatography, eluting withmethanol:ethyl acetate (1:49) to give tert-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate 9o(633.1 mg, 2.384 mmol, 38.4% yield). 1H NMR (400 MHz, CD3SOCD3)d 11.23 & 11.10 (br s, 1H), 4.99 & 4.57 (br s, 2H), 4.14-4.04 (m, 2H),1.49 & 1.47 (br s, 6H), 1.44 & 1.41 (s, 9H); LC-MS (LC-ES) M+H =253.

References: [1]Patent: WO2013/91773,2013,A1 .Location in patent: Page/Page column 81.
[2]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 2107 - 2150.

12
[ 398491-61-7 ]
[ 1694-29-7 ]
[ 1445804-23-8 ]

Yield	Reaction Conditions	Operation in experiment
68%		A mixture of 3(E6E93504-3A14-41 B6-BC5C-ABE9BC7105BD)-amino-6,6-dimethyk 4,6-dihydro-1 H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester (500 mg; 1.98 mmol; 1 eq.) and 3(6C9BADF0-3279-4FBB-B5C4-0D133E57CC22)-chloro-pentane- 2,4-dione (226 pL; 1.98 mmol; 1.00 eq.) in A(43FE0594-E8D1-4B3E-BC69- 00C6543155DD)cOH (1.5 mL) was stirred at room temperature for 1 hour whereupon 32% aq. HCI (584 pL; 5.94 mmol; 3 eq.) was added. The resulting mixture was stirred for 4 hours then poured onto iPrOH (6 mL). The formed precipitate was filtered off and dried to afford the title compound (388 mg, 68%) as an off-white solid. 1H NMR (DMSO-d6) delta 10.37 (brs, 2H), 4.59 (s, 2H), 2.83 (s, 3H), 2.62 (s, 3H), 1.74 (s, 6H). HPLC (max plot) 98.1%, Rt 1.97 min. UPLC/MS: (MS+) 234.1 ([M+H]+). Intermediate D1 : 3-oxa-7.9-diaza-bicyclor3.3.11nonane-9-carboxylic acid 9H- fluoren-9-ylmethyl ester, hydrochloride salt

References: [1]Patent: WO2013/91773,2013,A1 .Location in patent: Page/Page column 81; 82.

13
[ 398491-61-7 ]
1-(4-nitrobenzoyl)piperidin-3-one [ No CAS ]
[ 76-05-1 ]
tert-butyl 6,6-dimethyl-3-((1-(4-nitrobenzoyl)piperidin-3-yl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%		To a solution of <strong>[398491-61-7]tert-butyl 3-amino-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate</strong> (50 mg, 0.20 mmol) in THF (1 mL) was added 1-(4- nitrobenzoyl)piperidin-3-one (49 mg, 0.20 mmol), followed by AcOH (5 drops) and Na(OAc)3BH (127 mg, 0.60 mmol). The mixture was stirred at room temperature 0/N and diluted with EtOAc and sat. NaHCO3. The organic layer was washed with water and brine, dried (Na2SO4), and concentrated. The crude was purified by reverse phase preparative HPLC (MeOH/H20, 0-100%) to give tert-butyl 6,6-dimethyl-3-((l-(4-nitrobenzoyl)piperidin-3- yl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1I])-carboxylate as a TFA salt (48 mg, 40%). 1.C/MS (ESI) m/z: 485.4 (M + H)

References: [1]Patent: WO2016/105528,2016,A2 .Location in patent: Paragraph 00319; 00320.

14
[ 398491-61-7 ]
t-butyl 1,6,6-trimethyl-3-(3-nitrobenzamido)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate [ No CAS ]
t-butyl 2,6,6-trimethyl-3-(3-nitrobenzamido)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

15
[ 398491-61-7 ]
5-(tert-butyl) ethyl 3-((3-aminophenyl)amino)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

16
[ 398491-61-7 ]
5-(tert-butyl) ethyl 6,6-dimethyl-3-((3-(4-nitrobenzamido)phenyl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

17
[ 398491-61-7 ]
C₂₂H₂₉N₅O₅ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

18
[ 398491-61-7 ]
C₂₉H₃₂N₆O₈ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

19
[ 398491-61-7 ]
C₂₄H₂₄N₆O₆ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

20
[ 398491-61-7 ]
C₃₅H₃₈N₈O₇ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

21
[ 398491-61-7 ]
C₃₅H₄₀N₈O₅ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

22
[ 398491-61-7 ]
C₃₈H₄₂N₈O₆ [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

23
[ 398491-61-7 ]
ethyl 6,6-dimethyl-3-((3-(4-nitrobenzamido)phenyl)amino)-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate trifluoroacetate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

24
[ 398491-61-7 ]
ethyl (R)-3-(1-((benzyloxy)carbonyl)piperidine-3-carboxamido)-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate trifluoroacetate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

25
[ 398491-61-7 ]
ethyl 3-((R)-1-((benzyloxy)carbonyl)piperidine-3-carboxamido)-5-(((S)-2-(dimethylamino)-1-phenylethyl)carbamoyl)-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

26
[ 398491-61-7 ]
ethyl (S)-5-((2-(dimethylamino)-1-phenylethyl)carbamoyl)-6,6-dimethyl-3-((3-(4-nitrobenzamido)phenyl)amino)-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

27
[ 398491-61-7 ]
ethyl (S)-3-((3-(4-aminobenzamido)phenyl)amino)-5-((2-(dimethylamino)-1-phenylethyl)carbamoyl)-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

28
[ 398491-61-7 ]
(S)-3-((3-(4-acrylamidobenzamido)phenyl)amino)-N-(2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

29
[ 398491-61-7 ]
5-(tert-butyl) ethyl (R)-3-(1-((benzyloxy)carbonyl)piperidine-3-carboxamido)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

30
[ 398491-61-7 ]
3-((1-(4-acrylamidobenzoyl)piperidin-3-yl)amino)-N-((S)-2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide trifluoroacetate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

31
[ 398491-61-7 ]
1-benzyl 5-(tert-butyl) 6,6-dimethyl-3-((1-(4-nitrobenzoyl)piperidin-3-yl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

32
[ 398491-61-7 ]
benzyl 5-(((S)-2-(dimethylamino)-1-phenylethyl)carbamoyl)-6,6-dimethyl-3-((1-(4-nitrobenzoyl)piperidin-3-yl)amino)-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

33
[ 398491-61-7 ]
3-((1-(4-aminobenzoyl)piperidin-3-yl)amino)-N-((S)-2-(dimethylamino)-1-phenylethyl)-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .

34
[ 398491-61-7 ]
ethyl (S)-3-((3-(4-acrylamidobenzamido)phenyl)amino)-5-((2-(dimethylamino)-1-phenylethyl)carbamoyl)-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

35
[ 398491-61-7 ]
5-(tert-butyl) ethyl 6,6-dimethyl-3-((3-nitrophenyl)amino)-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate [ No CAS ]

References: [1]Patent: WO2016/105528,2016,A2 .
[2]Patent: WO2016/105528,2016,A2 .

Historical Records

Technical Information

• Acyl Group Substitution • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 398491-61-7 ]

Amides

A369336 [398491-59-3]

tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Similarity: 0.91

A146297 [657428-42-7]

tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Similarity: 0.82

A122073 [230301-11-8]

tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate

Similarity: 0.80

A193972 [398495-65-3]

5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Similarity: 0.79

A270418 [733757-89-6]

tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate

Similarity: 0.68

Amines

A369336 [398491-59-3]

tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Similarity: 0.91

A193972 [398495-65-3]

5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Similarity: 0.79

A106725 [1204298-58-7]

tert-Butyl 3-amino-1H-indazole-1-carboxylate

Similarity: 0.67

A218637 [1643141-19-8]

tert-Butyl ((5-carbamoyl-1-methyl-1H-pyrazol-3-yl)methyl)(methyl)carbamate

Similarity: 0.66

A226989 [1029413-53-3]

tert-Butyl 3-(4-amino-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate

Similarity: 0.63

Related Parent Nucleus of
[ 398491-61-7 ]

Other Aromatic Heterocycles

A369336 [398491-59-3]

tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Similarity: 0.91

A146297 [657428-42-7]

tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Similarity: 0.82

A122073 [230301-11-8]

tert-Butyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate

Similarity: 0.80

A193972 [398495-65-3]

5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Similarity: 0.79

A270418 [733757-89-6]

tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate

Similarity: 0.68

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 398491-61-7

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