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

• ChemBase ID: 259480
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=NN(C(=O)C1CCO)c1ccccc1)C(=O)O
• Canonical SMILES: OCCC1C(=O)N(N=C1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H12N2O4/c15-7-6-9-10(12(17)18)13-14(11(9)16)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,17,18)
• InChIKey: RECYHGJQIKPRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11656478
• PubChem SID: 164315390
• PubChem CID: 45588609

CALCULATED PROPERTIES

• Acid pKa: 2.770387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6293385
• LogD (pH = 7.4): -2.4591212
• Log P: 1.0371711
• Molar Refractivity: 62.3916 cm^3
• Polarizability: 23.785425 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.096

Product Information

• Purity: 95%