1H-Pyrazole-4-carbonitrile - CAS 31108-57-3

Catalog:	BB020802
Product Name:	1H-Pyrazole-4-carbonitrile
CAS:	31108-57-3
Synonyms:	1H-pyrazole-4-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	1H-pyrazole-4-carbonitrile
Description:	1H-Pyrazole-4-carbonitrile (CAS# 31108-57-3) is used to catalyze epoxidation of ethene by hydrogen peroixde.
Molecular Weight:	93.09
Molecular Formula:	C4H3N3
Canonical SMILES:	C1=C(C=NN1)C#N
InChI:	InChI=1S/C4H3N3/c5-1-4-2-6-7-3-4/h2-3H,(H,6,7)
InChI Key:	NUGZBVBZIDWZAD-UHFFFAOYSA-N
Boiling Point:	317.4 ℃ at 760 mmHg
Purity:	97.0 %
Density:	1.28 g/cm³
MDL:	MFCD00040250
LogP:	0.28138

Publication Number	Title	Priority Date
CN-112574213-A	Synthesis method of pyrazolotriazine energetic compound	20201211
WO-2021202936-A1	Pyrazolylpropanamide compounds and uses thereof for treatment of prostate cancer	20200402
WO-2021188778-A2	Neuroactive steroids and their methods of use	20200318
WO-2021173721-A1	Selective androgen receptor degrader (sard) ligands and methods of use thereof	20200225
KR-20210076693-A	Fused pyrimidine derivatives substituted with a nitrogen-containing heterocyclic ring and their pharmaceutical use	20191216

PMID	Publication Date	Title	Journal
22594255	20120501	Synthesis and anti-inflammatory evaluation of new substituted 1-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole derivatives	Acta poloniae pharmaceutica
22199817	20111201	3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Nitrogen Compounds

[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[1354706-05-0]
3-Bromo-1-ethyl-5-methyl-1H-pyrazole
[247077-46-9]
3-Fluoro-6-methyl-2-nitropyridine

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	93.032697108
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	93.032697108
Rotatable Bond Count:	0
Topological Polar Surface Area:	52.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2