1-[4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 93389
• Molecular Formular: C12H8ClF3N2O
• Molecular Mass: 288.6529296
• Monoisotopic Mass: 288.02772523
• SMILES: n1(c(c(Cl)c(n1)C(F)(F)F)c1ccccc1)C(=O)C
• Canonical SMILES: Clc1c(c2ccccc2)n(nc1C(F)(F)F)C(=O)C
• InChI: InChI=1S/C12H8ClF3N2O/c1-7(19)18-10(8-5-3-2-4-6-8)9(13)11(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: STPFLWRZLABZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-4-chloro-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00153624
• PubChem SID: 162080074
• PubChem CID: 2735843

CALCULATED PROPERTIES

• Acid pKa: 19.019062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.032209
• LogD (pH = 7.4): 3.032209
• Log P: 3.032209
• Molar Refractivity: 64.4359 cm^3
• Polarizability: 24.883274 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant