1-(2-chlorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 236229
• Molecular Formular: C17H13ClN2O
• Molecular Mass: 296.75092
• Monoisotopic Mass: 296.07164073
• SMILES: n1(nc(c(c1)C=O)c1ccc(cc1)C)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)c1ccccc1Cl
• InChI: InChI=1S/C17H13ClN2O/c1-12-6-8-13(9-7-12)17-14(11-21)10-20(19-17)16-5-3-2-4-15(16)18/h2-11H,1H3
• InChIKey: MROCUPUUSXGKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-chlorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06358032
• PubChem SID: 164292139
• PubChem CID: 2513382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9220967
• LogD (pH = 7.4): 4.922108
• Log P: 4.9221087
• Molar Refractivity: 85.6139 cm^3
• Polarizability: 33.924828 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.527

Product Information

• Purity: 95%