5-Acetyl-1-methylpyrazole - CAS 137890-05-2

Catalog:	BB008667
Product Name:	5-Acetyl-1-methylpyrazole
CAS:	137890-05-2
Synonyms:	1-(2-methyl-3-pyrazolyl)ethanone; 1-(2-methylpyrazol-3-yl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(2-methylpyrazol-3-yl)ethanone
Description:	5-Acetyl-1-methylpyrazole (CAS# 137890-05-2) is a useful research chemical.
Molecular Weight:	124.14
Molecular Formula:	C6H8N2O
Canonical SMILES:	CC(=O)C1=CC=NN1C
InChI:	InChI=1S/C6H8N2O/c1-5(9)6-3-4-7-8(6)2/h3-4H,1-2H3
InChI Key:	UXNMMULCZUAIHE-UHFFFAOYSA-N
Boiling Point:	221 °C at 760 mmHg
Density:	1.11 g/cm³
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD04968784
LogP:	0.62270

Publication Number	Title	Priority Date
US-2021078994-A1	MTA-Cooperative PRMT5 Inhibitors	20190912
US-2021079003-A1	MTA-Cooperative PRMT5 Inhibitors	20190912
WO-2021050915-A1	Mta-cooperative prmt5 inhibitors	20190912
US-2021061761-A1	Modulators of complex i	20190826
WO-2021027722-A1	Immunomodulator	20190809

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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