2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetic acid

• ChemBase ID: 250544
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-8-11(12(16)13(17)18)9(2)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,17,18)
• InChIKey: SDHVYDRRHVZGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetic acid
• IUPAC Traditional name: (3,5-dimethyl-1-phenylpyrazol-4-yl)(oxo)acetic acid
• Synonyms: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)(oxo)acetic acid

Database IDs

• MDL Number: MFCD07352302
• PubChem SID: 164306454
• PubChem CID: 7131220

CALCULATED PROPERTIES

• Acid pKa: 3.0757527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5957483
• LogD (pH = 7.4): -1.5723653
• Log P: 1.5004576
• Molar Refractivity: 66.3586 cm^3
• Polarizability: 25.190254 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%