2-Oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic Acid - CAS 1152495-65-2

Catalog:	BB058470
Product Name:	2-Oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic Acid
CAS:	1152495-65-2
Synonyms:	α-Oxo-1-phenyl-1H-pyrazole-4-acetic Acid

Technical Data

IUPAC Name:	2-oxo-2-(1-phenylpyrazol-4-yl)acetic acid
Description:	2-Oxo-2-(1-phenyl-1H-pyrazol-4-yl)acetic 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:	216.19
Molecular Formula:	C11H8N2O3
Canonical SMILES:	C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C(=O)O
InChI:	InChI=1S/C11H8N2O3/c14-10(11(15)16)8-6-12-13(7-8)9-4-2-1-3-5-9/h1-7H,(H,15,16)
InChI Key:	PIXYCNJJZPLCTN-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:	287
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.05349212
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	216.05349212
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3