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

• ChemBase ID: 61439
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: n1(nc(c(c1C(=O)O)[N+](=O)[O-])C)CC
• Canonical SMILES: CCn1nc(c(c1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O4/c1-3-9-6(7(11)12)5(10(13)14)4(2)8-9/h3H2,1-2H3,(H,11,12)
• InChIKey: XZQJNUKCAVEBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26308-39-4
• MDL Number: MFCD00207991
• PubChem SID: 162027180
• PubChem CID: 10465354

CALCULATED PROPERTIES

• Acid pKa: 3.5003345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5852673
• LogD (pH = 7.4): -2.968669
• Log P: 0.40685222
• Molar Refractivity: 58.7599 cm^3
• Polarizability: 16.970198 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.428

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%