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

• ChemBase ID: 115015
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(c(c(=O)n([nH]1)c1cc(c(cc1)C)C)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8-3-4-10(7-9(8)2)16-13(18)11(5-6-17)12(15-16)14(19)20/h3-4,7,15,17H,5-6H2,1-2H3,(H,19,20)
• InChIKey: GNXMKCNXSVROBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652816
• PubChem SID: 162099807
• PubChem CID: 45496342

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1749246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6671843
• LogD (pH = 7.4): -1.9657977
• Log P: 1.1327149
• Molar Refractivity: 84.5904 cm^3
• Polarizability: 27.456614 Å^3
• Polar Surface Area: 89.87 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 1.451

Product Information

• Purity: 95+%