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

• ChemBase ID: 94541
• Molecular Formular: C12H8BrF3N2O
• Molecular Mass: 333.1039296
• Monoisotopic Mass: 331.97720955
• SMILES: n1c(c2ccccc2)c(c(n1C(=O)C)C(F)(F)F)Br
• Canonical SMILES: Brc1c(nn(c1C(F)(F)F)C(=O)C)c1ccccc1
• InChI: InChI=1S/C12H8BrF3N2O/c1-7(19)18-11(12(14,15)16)9(13)10(17-18)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: NYFLFJONWPRQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01320729
• PubChem SID: 162081195
• PubChem CID: 40418365

CALCULATED PROPERTIES

• Acid pKa: 18.927704
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1969168
• LogD (pH = 7.4): 3.1969168
• Log P: 3.1969168
• Molar Refractivity: 67.2539 cm^3
• Polarizability: 25.905807 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant