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

• ChemBase ID: 54238
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1([N+](=O)[O-])c(C)n[nH]c1C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c(C)n[nH]c1C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-2-4(8(11)12)3(5(9)10)7-6-2/h1H3,(H,6,7)(H,9,10)
• InChIKey: RFGSRUNVFVKCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5334-38-3
• MDL Number: MFCD00458002
• PubChem SID: 162059001
• PubChem CID: 179351

CALCULATED PROPERTIES

• Acid pKa: 3.4377298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5910541
• LogD (pH = 7.4): -2.9322405
• Log P: 0.46040857
• Molar Refractivity: 39.104 cm^3
• Polarizability: 13.4602995 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.435

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%