3-bromo-4-nitro-1H-pyrazole

• ChemBase ID: 293156
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: O=[N+](c1c[nH]nc1Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1Br
• InChI: InChI=1S/C3H2BrN3O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H,5,6)
• InChIKey: XAURTANBYDETIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitro-1H-pyrazole
• IUPAC Traditional name: 3-bromo-4-nitro-1H-pyrazole
• Synonyms: 3-Bromo-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 784193-37-9
• MDL Number: MFCD19441764
• PubChem SID: 180678687
• PubChem CID: 57336618

CALCULATED PROPERTIES

• Acid pKa: 10.153566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.191679
• LogD (pH = 7.4): 1.190929
• Log P: 1.1916887
• Molar Refractivity: 34.5309 cm^3
• Polarizability: 12.418509 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%