1-Phenyl-pyrazole 4-pyruvic Acid - CAS 1052567-31-3

Catalog:	BB058192
Product Name:	1-Phenyl-pyrazole 4-pyruvic Acid
CAS:	1052567-31-3
Synonyms:	2-Oxo-3-(1-phenyl-1H-pyrazol-4-yl)propanoic Acid; α-Oxo-1-phenyl-1H-pyrazole-4-propanoic Acid

Technical Data

IUPAC Name:	2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
Description:	1-Phenyl-pyrazole 4-pyruvic Acid is a derivative of N-Phenylpyrazole, a reactant in the synthesis of candesartan cilexetil(C175580), an ester prodrug; hydrolized in vivo to the active carboxylic acid. Used in treatment of congestive heart failure. Antihypertensive.
Molecular Weight:	230.22
Molecular Formula:	C12H10N2O3
Canonical SMILES:	C1=CC=C(C=C1)N2C=C(C=N2)CC(=O)C(=O)O
InChI:	InChI=1S/C12H10N2O3/c15-11(12(16)17)6-9-7-13-14(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,16,17)
InChI Key:	DRPATNHCBBZMLW-UHFFFAOYSA-N
References:	Seki, M. et. al: ACS Catalysis, 4, 4047 (2014); Shibouta, Y., et al. J. Pharmacol. Exp. Ther., 266, 114 (1993; Ogihara, T., et al. Clin. Ther., 16, 74 (1994).

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	230.06914219
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	230.06914219
Rotatable Bond Count:	4
Topological Polar Surface Area:	72.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2