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

• ChemBase ID: 228940
• Molecular Formular: C16H11ClN2O
• Molecular Mass: 282.72434
• Monoisotopic Mass: 282.05599066
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O/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: FTUHJYUSTWIPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36663-00-0
• MDL Number: MFCD01921072
• PubChem SID: 164284850
• PubChem CID: 703492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.408676
• LogD (pH = 7.4): 4.408687
• Log P: 4.408687
• Molar Refractivity: 80.5727 cm^3
• Polarizability: 32.146713 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 5.006

Product Information

• Purity: 95%