1-benzyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 124668
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C1(=NN(C(=O)C1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10-6-9(11(15)16)12-13(10)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: GITPJWYHCMCMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219021
• PubChem CID: 50877106

CALCULATED PROPERTIES

• Acid pKa: 3.1084876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80994976
• LogD (pH = 7.4): -1.907397
• Log P: 1.5528095
• Molar Refractivity: 56.1224 cm^3
• Polarizability: 21.30469 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true