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

• ChemBase ID: 24869
• Molecular Formular: C4H2BrN3O4
• Molecular Mass: 235.98038
• Monoisotopic Mass: 234.92286756
• SMILES: c1(c(c(n[nH]1)C(=O)O)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(c1Br)C(=O)O
• InChI: InChI=1S/C4H2BrN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
• InChIKey: AYVPVIOGABUWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84547-93-3
• MDL Number: MFCD00464256; MFCD00195041
• PubChem SID: 160988176
• PubChem CID: 616653

CALCULATED PROPERTIES

• Acid pKa: 3.3415215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0158176
• LogD (pH = 7.4): -2.2648258
• Log P: 1.1582081
• Molar Refractivity: 41.1359 cm^3
• Polarizability: 14.978816 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C4H2BrN3O4

DETAILS

Sigma Aldrich - CBR00323

Other Notes
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Legal Information
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