1-(3-Chloropropyl)-1H-Pyrazole Hydrochloride - CAS 1255717-98-6

Catalog:	BB055641
Product Name:	1-(3-Chloropropyl)-1H-Pyrazole Hydrochloride
CAS:	1255717-98-6
Synonyms:	1-(3-Chloropropyl)-1H-pyrazole hydrochloride; 1-(3-chloropropyl)pyrazole; hydrochloride; 1-(3-CHLOROPROPYL)-1H-PYRAZOLE HCL

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Computed Properties

IUPAC Name:	1-(3-chloropropyl)pyrazolehydrochloride
Description:	1-(3-Chloropropyl)-1H-Pyrazole Hydrochloride is used in the preparation of heteroaryl-carboxamides as histone demethylase inhibitors.
Molecular Weight:	181.06
Molecular Formula:	C6H9N2Cl·HCl
Canonical SMILES:	C1=CN(N=C1)CCCCl.Cl
InChI:	InChI=1S/C6H9ClN2.ClH/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H21H
InChI Key:	INPITCVCAOUVFU-UHFFFAOYSA-N
References:	Carceller, G., et al. PCT Int. Appl., 129 (2018).

Publication Number	Title	Priority Date
WO-2010129848-A2	2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamides	20090508

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	77.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0221037
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.0221037
Rotatable Bond Count:	3
Topological Polar Surface Area:	17.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0