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

• ChemBase ID: 55930
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(c(c(n1)C)C=O)O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1O)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)14-12(16)11(7-15)9(2)13-14/h3-7,16H,1-2H3
• InChIKey: UPOQMPSPZSJZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197689
• PubChem SID: 162060693
• PubChem CID: 671054

CALCULATED PROPERTIES

• Acid pKa: 5.532909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5747778
• LogD (pH = 7.4): 1.3615668
• Log P: 2.852084
• Molar Refractivity: 61.8706 cm^3
• Polarizability: 23.432537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false