1-benzoyl-3,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 97165
• Molecular Formular: C12H6F6N2O
• Molecular Mass: 308.1792592
• Monoisotopic Mass: 308.03843214
• SMILES: O=C(c1ccccc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H6F6N2O/c13-11(14,15)8-6-9(12(16,17)18)20(19-8)10(21)7-4-2-1-3-5-7/h1-6H
• InChIKey: UESSAXBXORIGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134947-25-4
• MDL Number: MFCD00153644
• PubChem SID: 162083778
• PubChem CID: 2735980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5129619
• LogD (pH = 7.4): 3.5129619
• Log P: 3.5129619
• Molar Refractivity: 61.1391 cm^3
• Polarizability: 21.404022 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84°C

Safety Information

• Storage Warning: Irritant