1-benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 96403
• Molecular Formular: C17H13F3N2
• Molecular Mass: 302.2937296
• Monoisotopic Mass: 302.10308309
• SMILES: n1c(c(cn1Cc1ccccc1)c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1nn(cc1c1ccccc1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C17H13F3N2/c18-17(19,20)16-15(14-9-5-2-6-10-14)12-22(21-16)11-13-7-3-1-4-8-13/h1-10,12H,11H2
• InChIKey: OQTVEXBUAUCAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-phenyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Benzyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00098361
• PubChem SID: 162083052
• PubChem CID: 2781452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.036503
• LogD (pH = 7.4): 5.0365033
• Log P: 5.0365033
• Molar Refractivity: 90.3119 cm^3
• Polarizability: 30.35447 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false