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

• ChemBase ID: 97563
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: n1(c2ccccc2)nc(cc1C)C(F)(F)F
• Canonical SMILES: Cc1cc(nn1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-8-7-10(11(12,13)14)15-16(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: LCAPJOUZZHOYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-methyl-1-phenyl-3-(trifluoromethyl)pyrazole
• Synonyms: 3-Trifluoromethyl-5-methyl-1-phenylpyrazole

Database IDs

• CAS Number: 111079-04-0
• PubChem SID: 162084166
• PubChem CID: 2782549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.522323
• LogD (pH = 7.4): 3.5223243
• Log P: 3.5223246
• Molar Refractivity: 55.1711 cm^3
• Polarizability: 20.212587 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true