methyl 4-bromo-5-nitro-1H-pyrazole-3-carboxylate

• ChemBase ID: 44627
• Molecular Formular: C5H4BrN3O4
• Molecular Mass: 250.00696
• Monoisotopic Mass: 248.93851762
• SMILES: [nH]1nc(c(c1[N+](=O)[O-])Br)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C5H4BrN3O4/c1-13-5(10)3-2(6)4(8-7-3)9(11)12/h1H3,(H,7,8)
• InChIKey: XUVCMPFCEGCQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-nitro-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-nitro-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-bromo-5-nitro-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1187560-11-7
• MDL Number: MFCD09972260
• PubChem SID: 162049390
• PubChem CID: 25918837

CALCULATED PROPERTIES

• Acid pKa: 3.3737311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23430856
• LogD (pH = 7.4): -0.34533074
• Log P: 1.2647849
• Molar Refractivity: 45.5995 cm^3
• Polarizability: 16.928694 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%