N-(4-acetylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 72296
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: [nH]1nc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
• Canonical SMILES: O=C(c1n[nH]cc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H11N3O2/c1-8(16)9-2-4-10(5-3-9)14-12(17)11-6-7-13-15-11/h2-7H,1H3,(H,13,15)(H,14,17)
• InChIKey: PYPWTMLSTCMTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(4-Acetylphenyl)-1H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 162104160
• PubChem CID: 3241848

CALCULATED PROPERTIES

• Acid pKa: 10.130034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3128017
• LogD (pH = 7.4): 1.3120353
• Log P: 1.3128124
• Molar Refractivity: 65.3097 cm^3
• Polarizability: 23.506323 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT