5-Methyl-4-(thiophen-2-yl)-1H-pyrazol-3-amine Hydrochloride - CAS 1238869-86-7

Catalog:	BB072785
Product Name:	5-Methyl-4-(thiophen-2-yl)-1H-pyrazol-3-amine Hydrochloride
CAS:	1238869-86-7
Synonyms:	3-Methyl-4-(2-thienyl)-1H-pyrazol-5-amine hydrochloride; 5-methyl-4-thiophen-2-yl-1H-pyrazol-3-amine; hydrochloride; 3-Methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine hydrochloride; 3-Methyl-4-(thiophen-2-yl)-1H-pyrazol-5-aminehydrochloride

Technical Data

IUPAC Name:	5-methyl-4-thiophen-2-yl-1H-pyrazol-3-aminehydrochloride
Description:	5-Methyl-4-(thiophen-2-yl)-1H-pyrazol-3-amine Hydrochloride is a salt analog of 5-Methyl-4-(thiophen-2-yl)-1H-pyrazol-3-amine (CAS# 1238869-86-7), which can be useful in fragment-based screening for mapping interactions between CHK2 inhibitor and ATP-binding site of human checkpoint kinase 2.
Molecular Weight:	215.7
Molecular Formula:	C8H9N3S·HCl
Canonical SMILES:	CC1=C(C(=NN1)N)C2=CC=CS2.Cl
InChI:	InChI=1S/C8H9N3S.ClH/c1-5-7(8(9)11-10-5)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)1H
InChI Key:	HUMJJRZVXUJGTO-UHFFFAOYSA-N
References:	Silva-Santisteban, M. C., et al. PLoS One, 8, e65689 (2013).

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.0283962
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	215.0283962
Rotatable Bond Count:	1
Topological Polar Surface Area:	82.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0