3-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25927
• Molecular Formular: C18H13F3N2O
• Molecular Mass: 330.3038296
• Monoisotopic Mass: 330.09799771
• SMILES: c1(c(nn(c1)Cc1cc(C(F)(F)F)ccc1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13F3N2O/c19-18(20,21)16-8-4-5-13(9-16)10-23-11-15(12-24)17(22-23)14-6-2-1-3-7-14/h1-9,11-12H,10H2
• InChIKey: SFAASPGBXHDIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyrazole-4-carbaldehyde
• Synonyms: 3-Phenyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422336
• PubChem SID: 160989234
• PubChem CID: 19619700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.748981
• LogD (pH = 7.4): 4.7490053
• Log P: 4.7490053
• Molar Refractivity: 96.8959 cm^3
• Polarizability: 32.27874 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false