4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 5763
• Molecular Formular: C12H11FN4O2
• Molecular Mass: 262.2397432
• Monoisotopic Mass: 262.08660383
• SMILES: CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
• InChIKey: CWQKPKYIMQTGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
• Synonyms: 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 99444607; 160969190
• PubChem CID: 24864077

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.952344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1355624
• LogD (pH = 7.4): 1.1344221
• Log P: 1.1355772
• Molar Refractivity: 69.9863 cm^3
• Polarizability: 24.415932 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.61
• LOG S: -3.35
• Solubility (Water): 1.18e-01 g/l

DETAILS

DrugBank - DB08136

Drug information: experimental