Ethyl 1-Methyl-1H-pyrazole-4-carboxylate - CAS 85290-80-8

Catalog:	BB037579
Product Name:	Ethyl 1-Methyl-1H-pyrazole-4-carboxylate
CAS:	85290-80-8
Synonyms:	1-methyl-4-pyrazolecarboxylic acid ethyl ester; ethyl 1-methylpyrazole-4-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 1-methylpyrazole-4-carboxylate
Description:	Ethyl 1-Methyl-1H-pyrazole-4-carboxylate (CAS# 85290-80-8) is a useful research chemical.
Molecular Weight:	154.17
Molecular Formula:	C7H10N2O2
Canonical SMILES:	CCOC(=O)C1=CN(N=C1)C
InChI:	InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9(2)5-6/h4-5H,3H2,1-2H3
InChI Key:	GXKQVOXCQOQZED-UHFFFAOYSA-N
MDL:	MFCD12180234
LogP:	0.59680

Publication Number	Title	Priority Date
US-2021171543-A1	Mcl1 inhibitors	20191112
CN-112574230-A	Peptidyl arginine deiminase inhibitors and uses thereof	20190927
WO-2021057910-A1	Peptidylarginine deiminase inhibitor and use thereof	20190927
US-2020048242-A1	Dihydropyrimidine derivatives and uses thereof in the treatment of hbv infection or of hbv-induced diseases	20180809
US-11053235-B2	Substituted 1,4-dihydropyrimidines for the treatment of HBV infection or HBV-induced diseases	20180809

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Carbonyl Compounds

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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:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.074227566
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.074227566
Rotatable Bond Count:	3
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5