1-ethyl-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28400
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(n(nc1)CC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C(=O)O)CC
• InChI: InChI=1S/C6H7N3O4/c1-2-8-5(6(10)11)4(3-7-8)9(12)13/h3H,2H2,1H3,(H,10,11)
• InChIKey: XGQDFPLXJYYOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1-Ethyl-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 494791-30-9
• MDL Number: MFCD02090835
• PubChem SID: 160991707
• PubChem CID: 597434

CALCULATED PROPERTIES

• Acid pKa: 3.4989784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7859217
• LogD (pH = 7.4): -3.120358
• Log P: 0.27548206
• Molar Refractivity: 53.1642 cm^3
• Polarizability: 15.243908 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false