3,5-dibromo-1-methyl-4-nitro-1H-pyrazole

• ChemBase ID: 42895
• Molecular Formular: C4H3Br2N3O2
• Molecular Mass: 284.89352
• Monoisotopic Mass: 282.85920035
• SMILES: n1(nc(c(c1Br)[N+](=O)[O-])Br)C
• Canonical SMILES: Cn1nc(c(c1Br)[N+](=O)[O-])Br
• InChI: InChI=1S/C4H3Br2N3O2/c1-8-4(6)2(9(10)11)3(5)7-8/h1H3
• InChIKey: PGMQVDHYFOWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-methyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 3,5-dibromo-1-methyl-4-nitropyrazole
• Synonyms: 3,5-Dibromo-1-methyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 155600-99-0
• MDL Number: MFCD09972218
• PubChem SID: 162047658
• PubChem CID: 22918638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7844728
• LogD (pH = 7.4): 1.7844728
• Log P: 1.7844728
• Molar Refractivity: 58.1559 cm^3
• Polarizability: 17.380173 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%