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

• ChemBase ID: 244598
• Molecular Formular: C17H13ClN2O
• Molecular Mass: 296.75092
• Monoisotopic Mass: 296.07164073
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C17H13ClN2O/c18-16-8-6-14(7-9-16)17-15(12-21)11-20(19-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
• InChIKey: ZXIUTKHOQURDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06380388
• PubChem SID: 164300508
• PubChem CID: 2468232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.475178
• LogD (pH = 7.4): 4.4752016
• Log P: 4.4752016
• Molar Refractivity: 95.727 cm^3
• Polarizability: 33.21596 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.838

Product Information

• Purity: 95%