methyl 2-(3,5-dibromo-4-nitro-1H-pyrazol-1-yl)acetate

• ChemBase ID: 43123
• Molecular Formular: C6H5Br2N3O4
• Molecular Mass: 342.9296
• Monoisotopic Mass: 340.86467966
• SMILES: c1(c(c(n(n1)CC(=O)OC)Br)[N+](=O)[O-])Br
• Canonical SMILES: COC(=O)Cn1nc(c(c1Br)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H5Br2N3O4/c1-15-3(12)2-10-6(8)4(11(13)14)5(7)9-10/h2H2,1H3
• InChIKey: ZEAGTNWHWKOQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,5-dibromo-4-nitro-1H-pyrazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3,5-dibromo-4-nitropyrazol-1-yl)acetate
• Synonyms: Methyl 2-(3,5-dibromo-4-nitro-1H-pyrazol-1-yl)acetate

Database IDs

• MDL Number: MFCD09972230
• PubChem SID: 162047886
• PubChem CID: 25918835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4083502
• LogD (pH = 7.4): 1.4083502
• Log P: 1.4083502
• Molar Refractivity: 69.0096 cm^3
• Polarizability: 21.993996 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%