N-(2-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide

• ChemBase ID: 76808
• Molecular Formular: C11H10N4O4
• Molecular Mass: 262.2215
• Monoisotopic Mass: 262.07020482
• SMILES: [N+](=O)(c1c(C(=O)Nc2c(cccc2)OC)[nH]nc1)[O-]
• Canonical SMILES: COc1ccccc1NC(=O)c1[nH]ncc1[N+](=O)[O-]
• InChI: InChI=1S/C11H10N4O4/c1-19-9-5-3-2-4-7(9)13-11(16)10-8(15(17)18)6-12-14-10/h2-6H,1H3,(H,12,14)(H,13,16)
• InChIKey: HSJZABGEHGMJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-4-nitro-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-Methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide

Database IDs

• MDL Number: MFCD03990495
• PubChem SID: 162041710
• PubChem CID: 579592

CALCULATED PROPERTIES

• Acid pKa: 5.942685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.941634
• LogD (pH = 7.4): -0.16993456
• Log P: 1.0716287
• Molar Refractivity: 68.9443 cm^3
• Polarizability: 24.28133 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant