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

• ChemBase ID: 124644
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: C1(=NN(C(=O)C1CCO)Cc1ccccc1)C(=O)O
• Canonical SMILES: OCCC1C(=O)N(N=C1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O4/c16-7-6-10-11(13(18)19)14-15(12(10)17)8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,18,19)
• InChIKey: GXVIJYAPFGASAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218997
• PubChem CID: 51052040

CALCULATED PROPERTIES

• Acid pKa: 3.1333764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2359313
• LogD (pH = 7.4): -2.352749
• Log P: 1.1036857
• Molar Refractivity: 67.2266 cm^3
• Polarizability: 25.628288 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true