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

• ChemBase ID: 124029
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(c(=O)n([nH]1)c1ccccc1)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c15-7-6-9-10(12(17)18)13-14(11(9)16)8-4-2-1-3-5-8/h1-5,13,15H,6-7H2,(H,17,18)
• InChIKey: RIAYLEYJKCNBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218382
• PubChem CID: 49651944

CALCULATED PROPERTIES

• Acid pKa: 3.016718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8536594
• LogD (pH = 7.4): -3.184128
• Log P: 0.10587209
• Molar Refractivity: 74.508 cm^3
• Polarizability: 23.948004 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true