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

• ChemBase ID: 253630
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: c1(c(n[nH]c1CC)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: CCc1[nH]nc(c1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C6H8N4O3/c1-2-3-5(10(12)13)4(6(7)11)9-8-3/h2H2,1H3,(H2,7,11)(H,8,9)
• InChIKey: XTPUQGFKKAURLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08235188
• PubChem SID: 164309540
• PubChem CID: 11446737

CALCULATED PROPERTIES

• Acid pKa: 7.2840085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1690854
• LogD (pH = 7.4): -0.1727946
• Log P: 0.17598833
• Molar Refractivity: 45.4502 cm^3
• Polarizability: 15.693193 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.568

Product Information

• Purity: 95%