3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228941
• Molecular Formular: C16H11FN2O
• Molecular Mass: 266.2697432
• Monoisotopic Mass: 266.0855412
• SMILES: n1n(cc(c1c1ccc(cc1)F)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C16H11FN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H
• InChIKey: AQESLSBUZSGPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde; 3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 36640-40-1
• MDL Number: MFCD00496847
• PubChem SID: 164284851
• PubChem CID: 700989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9473324
• LogD (pH = 7.4): 3.947344
• Log P: 3.9473443
• Molar Refractivity: 75.9843 cm^3
• Polarizability: 29.915936 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 4.436

Product Information

• Purity: 95%