1-(2-bromoethyl)-3-nitro-1H-pyrazole

• ChemBase ID: 270831
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: c1([N+](=O)[O-])nn(cc1)CCBr
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CCBr
• InChI: InChI=1S/C5H6BrN3O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,2,4H2
• InChIKey: PHKHRTPFEHTJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromoethyl)-3-nitropyrazole
• Synonyms: 1-(2-bromoethyl)-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD14594888
• PubChem SID: 164326741
• PubChem CID: 50987300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7855327
• LogD (pH = 7.4): 1.7855327
• Log P: 1.7855327
• Molar Refractivity: 54.9264 cm^3
• Polarizability: 15.733796 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%