847573-68-6|1H-Pyrazole-3,5-dicarbonitrile| Ambeed

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Quality Control of [ 847573-68-6 ] Purity: 98% SDS Specification

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Product Details of [ 847573-68-6 ]

CAS No. :	847573-68-6
Formula :	C₅H₂N₄
M.W :	118.10
SMILES Code :	N#CC1=NNC(C#N)=C1
MDL No. :	MFCD28168072
InChI Key :	LBSASQXIHJDQCN-UHFFFAOYSA-N
Pubchem ID :	68584615

Safety of [ 847573-68-6 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H301-H311-H331
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Class:	6.1
UN#:	3439
Packing Group:	Ⅲ

Application In Synthesis of [ 847573-68-6 ]

* 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 [ 847573-68-6 ]

[ 847573-68-6 ] Synthesis Path-Downstream 1~27

1
[ 37687-24-4 ]
[ 847573-68-6 ]

References: [1]Patent: WO2012/117027,2012,A1 .

2
[ 1397683-79-2 ]
[ 847573-68-6 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; In acetonitrile; at 0 - 120℃; for 5h;	Example A56Preparation of intermediate A60: lH-pyrazole-3,5-dicarbonitrilePhosphorus oxychloride (11.249 mL, 120.679 mmol) was added to a mixture of intermediate 59 (3.72 g, 24.136 mmol) in MeCN (90 mL) at 0 C. The mixture was stirred in a sealed tube at 120 C for 5 hours (until the solid disappeared). The reaction was poured in a mixture of ice/ H20 and extracted with DCM. The organic layer was separated, dried (Na2S04), filtered and the solvents evaporated in vacuo to give intermediate A60 as a solid, which was used in next step without further purification. LCMS: 117 [M-H]"; Rt: 0.61 min (method 2).

References: [1]Patent: WO2012/117027,2012,A1 .Location in patent: Page/Page column 47.
[2]Journal of the American Chemical Society,2017,vol. 139,p. 16720 - 16731.
[3]Journal of the American Chemical Society,2020,vol. 142,p. 6717 - 6728.

3
[ 489446-42-6 ]
[ 847573-68-6 ]
1-(4-(aminomethyl)phenyl)-1H-pyrazole-3,5-dicarbonitrile [ No CAS ]

References: [1]Patent: WO2017/87837,2017,A1 .

4
[ 489446-42-6 ]
[ 847573-68-6 ]
tert-butyl (4-(3,5-dicyano-1H-pyrazol-1-yl)benzyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11%	With pyridine; copper diacetate; sodium hexamethyldisilazane; In tetrahydrofuran; toluene; at 120℃;Molecular sieve;	Step 1. terf-Butyl (4-(3,5-dicyano-lH-pyrazol-l-yl)benzyl)carbamate (1022) [00332] A mixture of lH-pyrazole-3,5-dicarbonitrile (1.00 g, 8.47 mmol), (4-(((tert- butoxycarbonyl)amino)methyl)phenyl)boronic acid (4.25 g, 16.93 mmol), copper(II) acetate (1.54 g, 8.47 mmol), sodium bis(trimethylsilyl)amide (10.2 mL of a 1M solution in THF, 10.20 mL, 10.20 mmol), pyridine (Py, 3.35 g, 42.34 mmol) and 4A molecular sieves (1 g) in toluene (100 mL) was stirred overnight at 120 C. After cooling to ambient temperature, the reaction mixture was filtered and concentrated under vacuum. The residue was purified by silica gel chromatography (eluting with a gradient of 1-25% EtOAc/PE) to afford 300 mg (11%) of tert- butyl (4-(3,5-dicyano-lH-pyrazol-l-yl)benzyl)carbamate as a colorless oil. MS (ESI) m/z 324.0 [M+H]+.

References: [1]Patent: WO2017/87837,2017,A1 .Location in patent: Paragraph 00332.

5
C₅H₆N₄O₂ [ No CAS ]
[ 847573-68-6 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphorus pentoxide; In N,N-dimethyl-formamide; at 70℃; for 0.25h;Sonication; Green chemistry;	General procedure: Dialdehydes (1a-f, 1 mmol) and hydroxylamine hydrochloride (2 mmol) were dissolved in dry DMF (10 ml). Thereaction mixture was sonicated at 70 oC for 25 min under nitrogen. After completion of the reaction (asmonitored by TLC), the reaction mixture was cooled to room temperature and 2.5 mmol of phosphoruspentoxide was added. The sonication was continued at 70 oC for another 15 min (till the disappearance ofoximes). Sodium azide (2 mmol) was added to the resulting mixture and then sonicated at 70 oC for 15 min.After cooling to ambient temperature, 20 g of ice-water mixture was added and the pH of the medium wasadjusted to be around 3 by addition of HCl (3 N). The mixture was extracted with CH2Cl2/MeOH (7:3, 3 x 15mL). The organic layers were collected, washed with brine solution (3x10 mL), dried over anhydrousmagnesium sulfate and evaporated under reduced pressure to afford a pure white solid of the desiredproducts 6a-f.

References: [1]Arkivoc,2017,vol. 2017,p. 327 - 340.

6
[ 847573-68-6 ]
5,5'-(1H-pyrazole-3,5-diyl)bis(1H-tetrazole) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium azide; In N,N-dimethyl-formamide; at 70℃; for 0.25h;Sonication; Green chemistry;	General procedure: Dialdehydes (1a-f, 1 mmol) and hydroxylamine hydrochloride (2 mmol) were dissolved in dry DMF (10 ml). The reaction mixture was sonicated at 70 oC for 25 min under nitrogen. After completion of the reaction (as monitored by TLC), the reaction mixture was cooled to room temperature and 2.5 mmol of phosphorus pentoxide was added. The sonication was continued at 70 oC for another 15 min (till the disappearance of oximes). Sodium azide (2 mmol) was added to the resulting mixture and then sonicated at 70 oC for 15 min.After cooling to ambient temperature, 20 g of ice-water mixture was added and the pH of the medium wasadjusted to be around 3 by addition of HCl (3 N). The mixture was extracted with CH2Cl2/MeOH (7:3, 3 x 15mL). The organic layers were collected, washed with brine solution (3x10 mL), dried over anhydrous magnesium sulfate and evaporated under reduced pressure to afford a pure white solid of the desired products 6a-f.

References: [1]Arkivoc,2017,vol. 2017,p. 327 - 340.

7
[ 148832-75-1 ]
[ 847573-68-6 ]