1-methyl-3,4-dinitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283821
• Molecular Formular: C5H4N4O6
• Molecular Mass: 216.10846
• Monoisotopic Mass: 216.01308387
• SMILES: c1(c(c(n(n1)C)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C(=O)O)C)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N4O6/c1-7-3(5(10)11)2(8(12)13)4(6-7)9(14)15/h1H3,(H,10,11)
• InChIKey: RCTJRSZLWUQNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,4-dinitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,5-dinitropyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3,4-dinitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00458740
• PubChem SID: 180669352
• PubChem CID: 7174624

CALCULATED PROPERTIES

• Acid pKa: 3.460635
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5763701
• LogD (pH = 7.4): -2.9336567
• Log P: 0.45311582
• Molar Refractivity: 57.058 cm^3
• Polarizability: 15.640913 Å^3
• Polar Surface Area: 146.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.513

Product Information

• Purity: 95%