CAS 96145-98-1 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol (HCID 892717)

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Basic information

CAS: 96145-98-1
Standard SMILES: O=c1cc(C(F)(F)F)[nH]n1-c1ccccc1
InChIKey: PSQCMVQGPMFFCX-UHFFFAOYSA-N
Molecular formula: C10H7F3N2O
Average molar mass: 228.17 g/mol
Monoisotopic mass: 228.0510475

Names & identifiers

Preferred name: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
IUPAC: 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
English name: 2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
Molecular formula: C10H7F3N2O
Molecular weight: 228.17

Names & synonyms

2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol96145-98-11-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-ol2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one5-hydroxy-1-phenyl-3-trifluoromethylpyrazole781-93-1MFCD037147732-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one1H-Pyrazol-5-ol, 1-phenyl-3-(trifluoromethyl)-2-phenyl-5-(trifluoromethyl)pyrazol-3-ol1H-Pyrazol-5-ol,1-phenyl-3-(trifluoromethyl)-2-phenyl-5-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-3-one

Show more names

2-Phenyl-5-trifluoro3-Hydroxy-2-phenyl-5-(trifluoromethyl)pyrazole

1-phenyl-3-[trifluoromethyl]-1h-pyrazol-5-ol5-Hydroxy-1-phenyl-3-(trifluoromethyl)-1H-pyrazoleA1AYUMaybridge1_0043155-hydroxy-1-phenyl-3-(trifluoromethyl)pyrazoleSCHEMBL486072SCHEMBL537395orb3029712

Database identifiers

CAS: 96145-98-1
PubChem CID: 892717

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 319

Physicochemical properties

storage temp.: Inert atmosphere,Room Temperature
Appearance: White to off-white Solid
InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,16H
InChIKey: CGMKIOXMUMZDAP-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(O)=CC(C(F)(F)F)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses5-Hydroxy-1-phenyl-3-trifluoromethylpyrazole is used in the preparation 5-((1H-Pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one, an inhibitor of ADAMTS-5.