5-methyl-4-nitro-1H-pyrazole-3-carboxamide

• ChemBase ID: 280177
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: c1(c(n[nH]c1C)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]nc1C(=O)N
• InChI: InChI=1S/C5H6N4O3/c1-2-4(9(11)12)3(5(6)10)8-7-2/h1H3,(H2,6,10)(H,7,8)
• InChIKey: MWTOSFMGNUDEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-4-nitro-1H-pyrazole-3-carboxamide
• Synonyms: 5-methyl-4-nitro-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD08695267
• PubChem SID: 180665708
• PubChem CID: 219738

CALCULATED PROPERTIES

• Acid pKa: 7.366133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3522551
• LogD (pH = 7.4): -0.6530597
• Log P: -0.34653407
• Molar Refractivity: 40.9262 cm^3
• Polarizability: 13.897236 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.097

Product Information

• Purity: 95%