79080-39-0|1-Methyl-1H-pyrazole-3-carbonitrile| Ambeed

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Quality Control of [ 79080-39-0 ] Purity: 95% SDS Specification

COA

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NMR

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CNMR

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Product Details of [ 79080-39-0 ]

CAS No. :	79080-39-0
Formula :	C₅H₅N₃
M.W :	107.11
SMILES Code :	CN1C=CC(=N1)C#N
MDL No. :	MFCD00466343
InChI Key :	UOQLZFAAFSUXFE-UHFFFAOYSA-N
Pubchem ID :	12747510

Safety of [ 79080-39-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P280-P305+P351+P338-P310

Computational Chemistry of [ 79080-39-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	8
Num. arom. heavy atoms	5
Fraction Csp3	0.2
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	28.2
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	41.61 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.28
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.28
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.29
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.63
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.32
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.31

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.14
Solubility	7.71 mg/ml ; 0.0719 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-0.72
Solubility	20.6 mg/ml ; 0.193 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.82
Solubility	16.4 mg/ml ; 0.153 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.75 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.56

Application In Synthesis of [ 79080-39-0 ]

* 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 [ 79080-39-0 ]

[ 79080-39-0 ] Synthesis Path-Downstream 1~35

1
[ 79080-39-0 ]
[ 131078-70-1 ]

References: [1]Journal of Organic Chemistry,1991,vol. 56,p. 452 - 454.

2
[ 79080-39-0 ]
[ 66121-69-5 ]
[ 45515-45-5 ]

References: [1]Journal of the Chemical Society. Chemical communications,1981,p. 604 - 606.
[2]Journal of the Chemical Society. Chemical communications,1981,p. 604 - 606.

3
[ 89179-62-4 ]
[ 79080-39-0 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1209 - 1216.

4
[ 79080-39-0 ]
[ 74-88-4 ]
[ 137890-04-1 ]

References: [1]Chemistry of Heterocyclic Compounds,1991,vol. 27,p. 656 - 658.
Khimiya Geterotsiklicheskikh Soedinenii,1991,vol. 27,p. 833 - 835.

5
[ 79080-39-0 ]
[ 137890-10-9 ]

References: [1]Chemistry of Heterocyclic Compounds,1991,vol. 27,p. 656 - 658.
Khimiya Geterotsiklicheskikh Soedinenii,1991,vol. 27,p. 833 - 835.

6
[ 79080-39-0 ]
[ 137890-08-5 ]

References: [1]Chemistry of Heterocyclic Compounds,1991,vol. 27,p. 656 - 658.
Khimiya Geterotsiklicheskikh Soedinenii,1991,vol. 27,p. 833 - 835.

7
[ 17827-61-1 ]
[ 79080-39-0 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1985,p. 1209 - 1216.

8
[ 79080-39-0 ]
[ 23708-47-6 ]
[ 1222098-28-3 ]

References: [1]European Journal of Organic Chemistry,2010,p. 1574 - 1578.

9
[ 5470-11-1 ]
[ 79080-39-0 ]
[ 1345124-49-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium ethanolate; In ethanol; at 20℃; for 0.166667h;	Preparation of 5-methyl-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (72): To a suspension of hydroxylamine hydrochloride (351 mg, 5.05 mmol) in 4 ml EtOH was added 1.86 ml 21% wt sodium ethoxide in ethanol. The resulting mixture was stirred for 10 min at r.t. before addition of <strong>[79080-39-0]3-cyano-1-methylpyrazole</strong> (70) (535 mg, 5 mmol). The resulting suspension was heated overnight at 90 C. After cooling down, the reaction mixture was diluted with EA then washed with brine. Org. phase was concentrated to dryness to give 506 mg crude intermediate 71. A mixture of the above crude intermediate 71, trifluoromethanesulfonic acid Ytterbium (III) salt (22 mg, 1% mol) and trimethyl orthoacetate (550 mul, 1.2 eq.) in 5 ml EtOH was heated at 85 C. for 2 h. After cooling down to r.t., fine needles formed. After filtration and wash with MeOH 166 mg intermediate 71 was recovered as pale yellow needles. The filtrate was concentrated, subjected to silica gel column purification using 0-100% B (A: hexane; B: EA) to furnish 230 mg 5-methyl-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (72) as white solid.

References: [1]Patent: US2011/263612,2011,A1 .Location in patent: Page/Page column 146-147.

10
[ 79080-39-0 ]
[ 1345118-56-0 ]

References: [1]Patent: US2011/263612,2011,A1 .
[2]Patent: US2012/53210,2012,A1 .

11
[ 79080-39-0 ]
[ 1345118-58-2 ]

References: [1]Patent: US2011/263612,2011,A1 .
[2]Patent: US2012/53210,2012,A1 .

12
[ 79080-39-0 ]
[ 1345118-60-6 ]

References: [1]Patent: US2011/263612,2011,A1 .

13
[ 79080-39-0 ]
[ 1345118-54-8 ]

References: [1]Patent: US2011/263612,2011,A1 .

14
[ 79080-39-0 ]
[ 1345124-49-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine hydrochloride; sodium ethanolate; In ethanol; at 90℃;	Example 16Preparation of N-(2,6-difluorophenyl){5-[1-methyl-3-(5-methyl(1,2,4-oxadiazol-3-yl))pyrazol-5-yl](2-thienyl)}carboxamide (44) Preparation of 5-methyl-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (42): To a suspension of hydroxylamine hydrochloride (351 mg, 5.05 mmol) in 4 ml EtOH was added 1.86 ml 21% wt sodium ethoxide in ethanol. The resulting mixture was stirred for 10 min at r.t. before addition of <strong>[79080-39-0]3-cyano-1-methylpyrazole</strong> (40) (535 mg, 5 mmol). The resulting suspension was heated overnight at 90 C. After cooling down, the reaction mixture was diluted with EA then washed with brine. Org. phase was concentrated to dryness to give 506 mg crude intermediate 41. A mixture of the above crude intermediate 41, trifluoromethanesulfonic acid Ytterbium (III) salt (22 mg, 1% mol) and trimethyl orthoacetate (550 mul, 1.2 eq.) in 5 ml EtOH was heated at 85 C. for 2 h. After cooling down to r.t., fine needles formed. After filtration and wash with MeOH 166 mg intermediate 41 was recovered as pale yellow needles. The filtrate was concentrated, subjected to silica gel column purification using 0-100% B (A: hexane; B: EA) to furnish 230 mg 5-methyl-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole (42) as white solid.

References: [1]Patent: US2012/53210,2012,A1 .Location in patent: Page/Page column 66-67.

15
[ 79080-39-0 ]
[ 1361379-21-6 ]

References: [1]Patent: US2012/53210,2012,A1 .

16
[ 79080-39-0 ]
[ 1361379-22-7 ]

References: [1]Patent: US2012/53210,2012,A1 .

17
[ 79080-39-0 ]
[ 1361379-23-8 ]

References: [1]Patent: US2012/53210,2012,A1 .

18
[ 17653-38-2 ]
lithium hydride [ No CAS ]
[ 79080-39-0 ]
C₇H₁₄B₇N₂^(1-)*Li⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: LiH (35 mg, 4.44 mmol) was added to a stirring glyme (20 mL) solution of arachno-4,6-C2B7H13 (500 mg, 4.44 mmol) under N2 at room temperature. The solution was monitored by NMR until ?95% complete. The solution was then filtered through a frit under N2 to remove excess LiH. A glyme solution of 2,3,4,5,6-pentafluorobenzonitrile (2.8 mL, 22.2 mmol in 20 mL glyme) was added via syringe. The reaction mixture was stirred at reflux for 12 h, then cooled and filtered through a frit under N2. The resulting Li+[6-C6F5-nido-5,6,9-C3B7H9-] was not isolated, but instead stored as a stock solution until use. The concentration of the solution and the yield (81%, 0.09M) were determined by integrating the resonances in the 11B NMR spectrum of a B10H14 sample of known concentration and comparing that value with the integrated value of the resonances of the stock solution.

References: [1]Journal of Organometallic Chemistry,2013,vol. 747,p. 51 - 61.

19
[ 79080-39-0 ]
3-(1-methyl-1H-pyrazol-3-yl)-5-(1'-((tetrahydrofuran-2-yl)methyl)spiro[indene-1,4'-piperidin]-3-yl)-1,2,4-oxadiazole [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3234 - 3245.

20
[ 79080-39-0 ]
C₅H₈N₄O [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3234 - 3245.

21
[ 79080-39-0 ]
C₂₄H₂₉N₅O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3234 - 3245.

22
[ 79080-39-0 ]
C₂₄H₂₇N₅O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3234 - 3245.

23
[ 27258-32-8 ]
[ 79080-39-0 ]