5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 76578
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c2ccccc2)[nH]c(c(c1=O)C=O)C
• Canonical SMILES: O=Cc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,12H,1H3
• InChIKey: RWBBDSAYSNJJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-5-oxo-1-phenyl-2H-pyrazole-4-carbaldehyde
• Synonyms: 2,3-Dihydro-4-formyl-5-methyl-3-oxo-2-phenyl-1H-pyrazole; 2,3-Dihydro-5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• MDL Number: MFCD03424116
• PubChem SID: 162041482
• PubChem CID: 687977

CALCULATED PROPERTIES

• Acid pKa: 4.8511915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07104959
• LogD (pH = 7.4): -0.5001377
• Log P: 0.7055046
• Molar Refractivity: 67.2839 cm^3
• Polarizability: 20.975044 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant