1,3-Dimethyl-1H-pyrazole-4-carbonitrile - CAS 87412-96-2

Catalog:	BB038429
Product Name:	1,3-Dimethyl-1H-pyrazole-4-carbonitrile
CAS:	87412-96-2
Synonyms:	1,3-dimethylpyrazole-4-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	1,3-dimethylpyrazole-4-carbonitrile
Description:	1,3-Dimethyl-1H-pyrazole-4-carbonitrile (CAS# 87412-96-2) is a useful research chemical.
Molecular Weight:	121.14
Molecular Formula:	C6H7N3
Canonical SMILES:	CC1=NN(C=C1C#N)C
InChI:	InChI=1S/C6H7N3/c1-5-6(3-7)4-9(2)8-5/h4H,1-2H3
InChI Key:	XOFOOXWGRXHZKD-UHFFFAOYSA-N
Boiling Point:	239.838 °C at 760 mmHg
Density:	1.092 g/cm³
MDL:	MFCD04969706
LogP:	0.60018

Publication Number	Title	Priority Date
JP-2021510373-A	2,4,6,7-Tetrahydro-pyrazolo [4,3-D] pyrimidine-5-one derivatives and related compounds as C5A receptor regulators for the treatment of vasculitis and inflammatory diseases	20180110
TW-201636351-A	Salt of PI3K inhibitor and preparation method thereof	20150227
US-2017253605-A1	Pyrazole compounds as modulators of fshr and uses thereof	20140623
US-2010016612-A1	Fluorine-containing pyrazolecarbonitrile derivative and method for producing the same, and fluorine-containing pyrazolecarboxylic acid derivative obtained by using the fluorine-containing pyrazolecarbonitrile derivative and method for producing the same	20070220
US-7884216-B2	Fluorine-containing pyrazolecarbonitrile derivative and method for producing the same, and fluorine-containing pyrazolecarboxylic acid derivative obtained by using the fluorine-containing pyrazolecarbonitrile derivative and method for producing the same	20070220

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Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	121.063997236
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	121.063997236
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4