3-Ethyl-1-Propyl-8-(1-(3-Trifluoromethylbenzyl)-1H-Pyrazol-4-Yl)-3,7-Dihydropurine-2,6-Dione

Molecule SVG Image

Properties Simple | Detailed

Formula C21H21F3N6O2
IUPAC Name 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7h-purine-2,6-dione
Molecular Mass 446.426 g·mol−1
Heat of Formation -636.3 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 500.57 Å 3
Surface Area 441.22 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 1.88 ± eV
Point Group Symmetry C1
Synonyms
  • 3-ethyl-1-propyl-8-[1-[3-(trifluoromethyl)benzyl]pyrazol-4-yl]-7h-purine-2,6-quinone
  • 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]-4-pyrazolyl]-7h-purine-2,6-dione
  • 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7h-purine-2,6-dione
InChIKey KOYXXLLNCXWUNF-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F