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

• ChemBase ID: 13951
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1(c(n(nc1)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1C(=O)O)C
• InChI: InChI=1S/C5H5N3O4/c1-7-4(5(9)10)3(2-6-7)8(11)12/h2H,1H3,(H,9,10)
• InChIKey: ANGMMUPJSXUXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-4-nitro-5-pyrazolecarboxylic acid; 1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 4598-86-1; 92534-69-5
• MDL Number: MFCD00222738
• PubChem SID: 160977258
• PubChem CID: 592623

CALCULATED PROPERTIES

• Acid pKa: 3.501599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1400113
• LogD (pH = 7.4): -3.4764125
• Log P: -0.0813259
• Molar Refractivity: 48.4156 cm^3
• Polarizability: 13.455708 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.29

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%