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

• ChemBase ID: 264261
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(cc1)C)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10(6-7-16)11(14-15)13(18)19/h2-5,14,16H,6-7H2,1H3,(H,18,19)
• InChIKey: KZNSDIWJCWRIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705593
• PubChem SID: 164320171
• PubChem CID: 47002184

CALCULATED PROPERTIES

• Acid pKa: 3.1014087
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2573543
• LogD (pH = 7.4): -2.5717468
• Log P: 0.61929345
• Molar Refractivity: 79.5492 cm^3
• Polarizability: 25.701502 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.809

Product Information

• Purity: 95%