5-chloro-3-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 239867
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1(c(c(c(n1)C)C=O)Cl)c1cc(ccc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1cccc(c1)C
• InChI: InChI=1S/C12H11ClN2O/c1-8-4-3-5-10(6-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
• InChIKey: AAMDRNQYVNYYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1-(3-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 5-chloro-3-methyl-1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09959860
• PubChem SID: 164295777
• PubChem CID: 43145606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7353756
• LogD (pH = 7.4): 2.735413
• Log P: 2.7354136
• Molar Refractivity: 65.4423 cm^3
• Polarizability: 24.748623 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.435

Product Information

• Purity: 95%