1-benzoyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93369
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: O=C(n1c(cc(n1)C(F)(F)F)C)c1ccccc1
• Canonical SMILES: Cc1cc(nn1C(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c1-8-7-10(12(13,14)15)16-17(8)11(18)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: KOYQRASDYYHQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-benzoyl-5-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Benzoyl-5-methyl-3-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD00153650
• PubChem SID: 162080054
• PubChem CID: 2735986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9146736
• LogD (pH = 7.4): 2.9146736
• Log P: 2.9146736
• Molar Refractivity: 60.4376 cm^3
• Polarizability: 21.54391 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant