3-Acetyl-1-methylpyrazole - CAS 137890-04-1

Catalog:	BB008666
Product Name:	3-Acetyl-1-methylpyrazole
CAS:	137890-04-1
Synonyms:	1-(1-methyl-3-pyrazolyl)ethanone; 1-(1-methylpyrazol-3-yl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(1-methylpyrazol-3-yl)ethanone
Description:	3-Acetyl-1-methylpyrazole (CAS# 137890-04-1) is a useful research chemical.
Molecular Weight:	124.14
Molecular Formula:	C6H8N2O
Canonical SMILES:	CC(=O)C1=NN(C=C1)C
InChI:	InChI=1S/C6H8N2O/c1-5(9)6-3-4-8(2)7-6/h3-4H,1-2H3
InChI Key:	FSDAUKGXAFKQQP-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD04968783
LogP:	0.62270

Publication Number	Title	Priority Date
US-2019322700-A1	Inhibitors of transglutaminases	20161227
WO-2018122419-A1	Inhibitors of transglutaminases	20161227
WO-2017162611-A1	Quinoline-3-carboxamide compounds and their use in treating cancer	20160321
EP-3356360-A1	Therapeutic compounds and methods of use thereof	20150928
TW-201718556-A	Therapeutic compounds and methods of use thereof	20150928

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Related Functional Groups

Carbonyl Compounds

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1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.063662883
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	124.063662883
Rotatable Bond Count:	1
Topological Polar Surface Area:	34.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3