3-Hydroxy-5-(trifluoromethyl)pyrazole - CAS 76480-99-4

Catalog:	BB035583
Product Name:	3-Hydroxy-5-(trifluoromethyl)pyrazole
CAS:	76480-99-4
Synonyms:	5-(trifluoromethyl)-1,2-dihydropyrazol-3-one; 5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

Technical Data

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
Description:	3-Hydroxy-5-(trifluoromethyl)pyrazole (CAS# 76480-99-4) is used in preparation of Acyclic Pyrazole Sulfur Heterocyclic compounds as Uric Acid reabsorption inhibitors.
Molecular Weight:	152.07
Molecular Formula:	C4H3F3N2O
Canonical SMILES:	C1=C(NNC1=O)C(F)(F)F
InChI:	InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H,(H2,8,9,10)
InChI Key:	POUDXLOEZWUVFL-UHFFFAOYSA-N
LogP:	0.72180

Publication Number	Title	Priority Date
TW-I659950-B	Pyrazolone derivative as a nitroxide group	20140527
EP-2675801-B1	Novel pyrazole and imidazole derivatives useful as orexin antagonists	20110218
ES-2541531-T3	New pyrazole and imidazole derivatives useful as orexin antagonists	20110218
WO-2011063842-A1	Method for producing 5,5-disubstituted 4,5-dihydroisoxazol-3-thiocarboxamidine salts	20091126
TW-201121952-A	Indole derivatives as CRAC modulators	20090924

PMID	Publication Date	Title	Journal
17045838	20070701	Spectral and thermal studies on ruthenium carbonyl complexes with 5-trifluoromethyl-2,4-dihydropyrazol-3-one ligands	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18007415	20040227	Synthesis and antitumor activity of 5-trifluoromethyl-2,4- dihydropyrazol-3-one nucleosides	Molecules (Basel, Switzerland)

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Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.01974721
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	152.01974721
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6