5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 55907
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(c(c(n1)C)C=O)O)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1O)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,15H,1H3
• InChIKey: CAABWYILLVOLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-hydroxy-3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 60484-29-9
• MDL Number: MFCD00448479; MFCD01927806
• PubChem SID: 162060670
• PubChem CID: 687977

CALCULATED PROPERTIES

• Acid pKa: 5.5329123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0658722
• LogD (pH = 7.4): 0.98297995
• Log P: 2.3386626
• Molar Refractivity: 56.8294 cm^3
• Polarizability: 21.670454 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