N-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 72291
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: [nH]1nc(cc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1n[nH]cc1
• InChI: InChI=1S/C11H11N3O2/c1-16-9-4-2-8(3-5-9)13-11(15)10-6-7-12-14-10/h2-7H,1H3,(H,12,14)(H,13,15)
• InChIKey: OKJNTNCDJJUPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(4-Methoxyphenyl)-1H-pyrazole-3-carboxamide

Database IDs

• PubChem SID: 162104100
• PubChem CID: 754437

CALCULATED PROPERTIES

• Acid pKa: 10.423921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5974877
• LogD (pH = 7.4): 1.5970938
• Log P: 1.5974936
• Molar Refractivity: 61.3701 cm^3
• Polarizability: 22.289316 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT