4-bromo-1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 261242
• Molecular Formular: C10H5BrF3N3O2
• Molecular Mass: 336.0648096
• Monoisotopic Mass: 334.95172308
• SMILES: c1(n(ncc1Br)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)Br
• InChI: InChI=1S/C10H5BrF3N3O2/c11-8-5-15-16(9(8)10(12,13)14)6-1-3-7(4-2-6)17(18)19/h1-5H
• InChIKey: VREGQSXQWYOGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole
• Synonyms: 4-bromo-1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12563000
• PubChem SID: 164317152
• PubChem CID: 29078496

CALCULATED PROPERTIES

• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5656476
• LogD (pH = 7.4): 3.5656507
• Log P: 3.5656507
• Molar Refractivity: 65.2184 cm^3
• Polarizability: 23.710335 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%