5-ethyl-4-nitro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 266098
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(n[nH]c1CC)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CCc1[nH]nc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C6H7N3O4/c1-2-3-5(9(12)13)4(6(10)11)8-7-3/h2H2,1H3,(H,7,8)(H,10,11)
• InChIKey: UDYWTLMYXXTHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702198
• PubChem SID: 164322008
• PubChem CID: 11401182

CALCULATED PROPERTIES

• Acid pKa: 3.436874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0693339
• LogD (pH = 7.4): -2.4098582
• Log P: 0.98293096
• Molar Refractivity: 43.628 cm^3
• Polarizability: 15.248299 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%