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

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Properties Simple | Detailed

Formula C21H25F3N6O2
IUPAC Name 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-1-ium-2-id-4-yl]-7h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 450.457 g·mol−1
Heat of Formation -632.8 ± 16.7 kJ·mol−1
Dipole Moment 5.89 ± 1.08 D
Volume 502.92 Å 3
Surface Area 441.73 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -1.09 ± 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
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