N-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 5762
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: O=C(Nc1ccccc1)c1cc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cc1)Nc1ccccc1
• InChI: InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
• InChIKey: WMZYZYFPPQOFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: N-phenyl-1H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 160969189; 99444606
• PubChem CID: 680935

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.505126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7551597
• LogD (pH = 7.4): 1.7548316
• Log P: 1.755165
• Molar Refractivity: 54.9069 cm^3
• Polarizability: 19.758137 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -2.24
• Solubility (Water): 1.07e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

DETAILS

DrugBank - DB08135

Drug information: experimental