1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24896
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(nn(c1C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nn(c1C)C)C(=O)O
• InChI: InChI=1S/C6H7N3O4/c1-3-5(9(12)13)4(6(10)11)7-8(3)2/h1-2H3,(H,10,11)
• InChIKey: MPGVPPJLEAXGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1,5-dimethyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1,5-Dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD02090881
• PubChem SID: 160988203
• PubChem CID: 1229760

CALCULATED PROPERTIES

• Acid pKa: 3.434622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4703948
• LogD (pH = 7.4): -2.8098297
• Log P: 0.58408463
• Molar Refractivity: 54.32 cm^3
• Polarizability: 15.177949 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%