5-carbamoyl-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 254527
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: N1=C(CC(N1c1ccccc1)C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C1CC(=NN1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c12-10(15)9-6-8(11(16)17)13-14(9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,12,15)(H,16,17)
• InChIKey: LUYBWURXJSOPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-carbamoyl-1-phenyl-4,5-dihydropyrazole-3-carboxylic acid
• Synonyms: 5-(aminocarbonyl)-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863294
• PubChem SID: 164310437
• PubChem CID: 42943780

CALCULATED PROPERTIES

• Acid pKa: 3.7282789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.722614
• LogD (pH = 7.4): -2.244917
• Log P: 1.0489935
• Molar Refractivity: 69.3251 cm^3
• Polarizability: 22.461227 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%