4-bromo-3-(trifluoromethyl)-1-(triphenylmethyl)-1H-pyrazole

• ChemBase ID: 813818
• Molecular Formular: C23H16BrF3N2
• Molecular Mass: 457.2857496
• Monoisotopic Mass: 456.04489518
• SMILES: n1(nc(c(c1)Br)C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Brc1cn(nc1C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16BrF3N2/c24-20-16-29(28-21(20)23(25,26)27)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
• InChIKey: DOZQVNCMJSDAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)-1-(triphenylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)-1-(triphenylmethyl)pyrazole
• Synonyms: 4-bromo-3-(trifluoromethyl)-1-trityl-1H-pyrazole

Database IDs

• CAS Number: 474706-50-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5905123
• LogD (pH = 7.4): 7.5905123
• Log P: 7.5905123
• Molar Refractivity: 123.2361 cm^3
• Polarizability: 41.414436 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%