4-Bromo-1-(2-chloroethyl)-1H-pyrazole - CAS 663941-72-8

Name: 4-Bromo-1-(2-chloroethyl)-1H-pyrazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB072301
Product Name:	4-Bromo-1-(2-chloroethyl)-1H-pyrazole
CAS:	663941-72-8
Synonyms:	4-bromo-1-(2-chloroethyl)-1H-pyrazole; 4-BROMO-1-(2-CHLOROETHYL)PYRAZOLE; 1H-Pyrazole,4-bromo-1-(2-chloroethyl)-; 1H-Pyrazole, 4-bromo-1-(2-chloroethyl)-

Technical Data

IUPAC Name:	4-bromo-1-(2-chloroethyl)pyrazole
Molecular Weight:	209.47
Molecular Formula:	C5H6BrClN2
Canonical SMILES:	C1=C(C=NN1CCCl)Br
InChI:	InChI=1S/C5H6BrClN2/c6-5-3-8-9(4-5)2-1-7/h3-4H,1-2H2
InChI Key:	NOFUQFJPUMIBER-UHFFFAOYSA-N
References:	Demont, E., et al. Tetrahydroquinoline Derivatives as Bromodomain Inhibitors and Their Preparation and Use in the Treatment of Cancer, Chronic Autoimmune and Inflammatory Diseases. US Patent 20120208798. Aug 16, 2012..

Complexity:	91
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.94029
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	207.94029
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4