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

• ChemBase ID: 283343
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(nc(c(c1)C=O)C)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cn(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-8-9(7-15)6-14(13-8)11-4-2-10(12)3-5-11/h2-7H,1H3
• InChIKey: ZOQUWXMSMRQAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180082
• PubChem SID: 180668874
• PubChem CID: 15767236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5068972
• LogD (pH = 7.4): 2.5069804
• Log P: 2.5069816
• Molar Refractivity: 60.4 cm^3
• Polarizability: 22.920626 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.929

Product Information

• Purity: 95%