1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 266201
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(c(c(c(n1)C)C=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(17)15(14-8)6-9-2-4-10(13)5-3-9/h2-5,7,17H,6H2,1H3
• InChIKey: ZWAWGPNNQLJZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD15209616
• PubChem SID: 164322111
• PubChem CID: 47002623

CALCULATED PROPERTIES

• Acid pKa: 5.825197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8464575
• LogD (pH = 7.4): 1.7480843
• Log P: 3.0092218
• Molar Refractivity: 76.7885 cm^3
• Polarizability: 24.66373 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%