1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 37534
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1(c(c(nn1c1ccc(cc1)Cl)C)C=O)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
• InChIKey: PXADITRBANJNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-Chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09929945
• PubChem SID: 161000841
• PubChem CID: 15767233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7062516
• LogD (pH = 7.4): 2.7065392
• Log P: 2.7065427
• Molar Refractivity: 65.5497 cm^3
• Polarizability: 24.682297 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.468

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%