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

• ChemBase ID: 180331
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: [nH]1nc(c(c1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]cc1Br
• InChI: InChI=1S/C3H2BrN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
• InChIKey: WEQNDTYVEHMMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89717-64-6
• MDL Number: MFCD01114992
• PubChem SID: 164236241
• PubChem CID: 606370

CALCULATED PROPERTIES

• Acid pKa: 11.420388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5806236
• LogD (pH = 7.4): 1.580583
• Log P: 1.5806241
• Molar Refractivity: 34.0022 cm^3
• Polarizability: 12.381386 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.205

Product Information

• Purity: 95%; 95+%