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

• ChemBase ID: 236992
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1(c(n[nH]c1)c1cc(Cl)ccc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cccc(c1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-9-3-1-2-7(4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: AZCKCFMHUXPYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656621
• PubChem SID: 164292902
• PubChem CID: 2757847

CALCULATED PROPERTIES

• Acid pKa: 12.704109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6270158
• LogD (pH = 7.4): 2.62705
• Log P: 2.6270525
• Molar Refractivity: 55.8984 cm^3
• Polarizability: 21.846212 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%