5-amino-N,1-diphenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 76684
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: n1cc(c(n1c1ccccc1)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1N)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C16H14N4O/c17-15-14(16(21)19-12-7-3-1-4-8-12)11-18-20(15)13-9-5-2-6-10-13/h1-11H,17H2,(H,19,21)
• InChIKey: HSVBNCKBVSVYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N,1-diphenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-N,1-diphenylpyrazole-4-carboxamide
• Synonyms: 5-Amino-N,1-diphenyl-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD03307748
• PubChem SID: 162041588
• PubChem CID: 686782

CALCULATED PROPERTIES

• Acid pKa: 11.563335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.06116
• LogD (pH = 7.4): 3.0612838
• Log P: 3.061314
• Molar Refractivity: 83.9069 cm^3
• Polarizability: 31.161135 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant