3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 267763
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-10(14)8-6-12-13-9(8)7-4-2-1-3-5-7/h1-6H,(H2,11,14)(H,12,13)
• InChIKey: RNCPLEOTIAIKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: 3-phenyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD11643940
• PubChem SID: 164323673
• PubChem CID: 43132182

CALCULATED PROPERTIES

• Acid pKa: 11.769905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1611181
• LogD (pH = 7.4): 1.1611276
• Log P: 1.1611458
• Molar Refractivity: 53.588 cm^3
• Polarizability: 20.92588 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%