4-Chloro-1-methylpyrazole-3-carboxylic Acid - CAS 84547-85-3

Name: 4-Chloro-1-methylpyrazole-3-carboxylic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037232
Product Name:	4-Chloro-1-methylpyrazole-3-carboxylic Acid
CAS:	84547-85-3
Synonyms:	4-chloro-1-methyl-3-pyrazolecarboxylic acid; 4-chloro-1-methylpyrazole-3-carboxylic acid

Technical Data

IUPAC Name:	4-chloro-1-methylpyrazole-3-carboxylic acid
Description:	4-Chloro-1-methylpyrazole-3-carboxylic Acid (CAS# 84547-85-3) is a reagent used in the preparation of a library of acylaminoacrylates for fragment-based identification of selective small molecule covalent inhibitors of the cysteine protease papain.
Molecular Weight:	160.56
Molecular Formula:	C5H5ClN2O2
Canonical SMILES:	CN1C=C(C(=N1)C(=O)O)Cl
InChI:	InChI=1S/C5H5ClN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChI Key:	BZFXEYAWDBWTSY-UHFFFAOYSA-N
Boiling Point:	327 °C at 760 mmHg
Density:	1.56 g/cm³
LogP:	0.77170

GHS Hazard Statement:	H319 (95%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020264499-A1	Irak degraders and uses thereof	20190628
AU-2012325901-A1	Compounds that modulate intracellular calcium	20111019
EP-2768810-A1	Compounds that modulate intracellular calcium	20111019
US-2014256745-A1	Compounds that modulate intracellular calcium	20111019
US-2014256771-A1	Compounds that modulate intracellular calcium	20111019

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.0039551
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	160.0039551
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7