3-Amino-1-(2-chloro-4-fluorobenzyl)pyrazole - CAS 1001757-50-1

Catalog:	BB000118
Product Name:	3-Amino-1-(2-chloro-4-fluorobenzyl)pyrazole
CAS:	1001757-50-1
Synonyms:	1-[(2-chloro-4-fluorophenyl)methyl]-3-pyrazolamine; 1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-amine

Technical Data

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Computed Properties

IUPAC Name:	1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-amine
Description:	3-Amino-1-(2-chloro-4-fluorobenzyl)pyrazole (CAS# 1001757-50-1 ) is a useful research chemical.
Molecular Weight:	225.65
Molecular Formula:	C10H9ClFN3
Canonical SMILES:	C1=CC(=C(C=C1F)Cl)CN2C=CC(=N2)N
InChI:	InChI=1S/C10H9ClFN3/c11-9-5-8(12)2-1-7(9)6-15-4-3-10(13)14-15/h1-5H,6H2,(H2,13,14)
InChI Key:	BNXVCDZOLBAURI-UHFFFAOYSA-N
Boiling Point:	396.4 °C at 760 mmHg
Density:	1.4 g/cm³
Storage:	Sealed in dry, 2-8 °C
LogP:	2.88730

Publication Number	Title	Priority Date
EP-2419426-B1	(pyrazol-3-yl)-1,3,4-thiadiazol-2-amine and (pyrazol-3-yl)-1,3,4-thiazol-2-amine compounds	20090413
US-2012095064-A1	(pyrazol-3-yl)-1,3,4-thiadiazol-2-amine and (pyrazol-3-yl)-1,3,4-thiazol-2-amine compounds	20090413
US-8524750-B2	(Pyrazol-3-yl)-1,3,4-thiadiazol-2-amine and (pyrazol-3-yl)-1,3,4-thiazol-2-amine compounds	20090413
WO-2010118852-A1	( pyrazol-3-yl) -1, 3, 4-thiadiazol-2-amine and ( pyrazol-3-yl) -1, 3, 4-thiazol-2-amine compounds	20090413

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Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.0469032
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	225.0469032
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2