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

• ChemBase ID: 262451
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c(ccn1c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10(14)9-6-7-13(12-9)8-4-2-1-3-5-8/h1-7H,(H2,11,14)
• InChIKey: NNHQFKJWBLHANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11646040
• PubChem SID: 164318361
• PubChem CID: 21941874

CALCULATED PROPERTIES

• Acid pKa: 13.622757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2955544
• LogD (pH = 7.4): 1.2955551
• Log P: 1.295555
• Molar Refractivity: 53.1261 cm^3
• Polarizability: 20.24378 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%