1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115017
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1([nH]n(c(=O)c1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]n(c(=O)c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12N2O3/c1-7-3-4-9(5-8(7)2)14-11(15)6-10(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
• InChIKey: OZZMIMUMBCVSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652818
• PubChem SID: 162099848
• PubChem CID: 45496344

CALCULATED PROPERTIES

• Acid pKa: 3.2130415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1478112
• LogD (pH = 7.4): -1.3845658
• Log P: 1.7292743
• Molar Refractivity: 73.7036 cm^3
• Polarizability: 23.134241 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.926

Product Information

• Purity: 95+%