N-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 272563
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C(=O)(Nc1n[nH]cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1n[nH]cc1
• InChI: InChI=1S/C10H9N3O/c14-10(8-4-2-1-3-5-8)12-9-6-7-11-13-9/h1-7H,(H2,11,12,13,14)
• InChIKey: FQUKZFSJTRQNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(1H-pyrazol-3-yl)benzamide

Database IDs

• MDL Number: MFCD14657344
• PubChem SID: 164328473
• PubChem CID: 23298723

CALCULATED PROPERTIES

• Acid pKa: 10.578711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9637498
• LogD (pH = 7.4): 1.9634984
• Log P: 1.9637722
• Molar Refractivity: 55.5924 cm^3
• Polarizability: 19.746893 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%