1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 71411
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H12N2O3/c1-8-10(12(16)17)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,17)
• InChIKey: DHFYEFAILLBNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid
• Synonyms: 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 83-10-3
• MDL Number: MFCD00020785
• PubChem SID: 162037001
• PubChem CID: 246564

CALCULATED PROPERTIES

• Acid pKa: 3.906517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7932026
• LogD (pH = 7.4): -2.4039989
• Log P: 0.8062149
• Molar Refractivity: 62.4911 cm^3
• Polarizability: 23.282724 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%