5-carbamoyl-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 254589
• Molecular Formular: C11H10FN3O3
• Molecular Mass: 251.2138032
• Monoisotopic Mass: 251.07061942
• SMILES: N1(N=C(CC1C(=O)N)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CC(=NN1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C11H10FN3O3/c12-6-1-3-7(4-2-6)15-9(10(13)16)5-8(14-15)11(17)18/h1-4,9H,5H2,(H2,13,16)(H,17,18)
• InChIKey: LHGQLTDUMDUDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863317
• PubChem SID: 164310499
• PubChem CID: 42945005

CALCULATED PROPERTIES

• Acid pKa: 3.46589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.832799
• LogD (pH = 7.4): -2.1936142
• Log P: 1.1916953
• Molar Refractivity: 69.5415 cm^3
• Polarizability: 22.248379 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%