N-benzyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 76604
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1ccc([nH]1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1ccn[nH]1)NCc1ccccc1
• InChI: InChI=1S/C11H11N3O/c15-11(10-6-7-13-14-10)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15)(H,13,14)
• InChIKey: CORIAVOUWGWLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-2H-pyrazole-3-carboxamide
• Synonyms: N-Benzyl-1H-pyrazole-5-carboxamide

Database IDs

• MDL Number: MFCD02932874
• PubChem SID: 162041508
• PubChem CID: 674411

CALCULATED PROPERTIES

• Acid pKa: 9.14792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99610424
• LogD (pH = 7.4): 0.9887183
• Log P: 0.9962204
• Molar Refractivity: 58.2106 cm^3
• Polarizability: 21.410192 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant