2-{5-[1-Ethyl-4-(Tetrahydro-2H-Pyran-4-Ylamino)-1H-Pyrazolo[3,4-B]Pyridin-5-Yl]-1,2,4-Oxadiazol-3-Yl}-1-(1-Pyrrolidinyl)Ethanone

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Properties Simple | Detailed

Formula C21H27N7O3
IUPAC Name 2-[5-[1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridin-1-ium-5-yl]-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-yl-ethanone
Molecular Mass 425.484 g·mol−1
Heat of Formation -22.7 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 499.77 Å 3
Surface Area 427.95 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.53 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[5-[1-ethyl-4-(4-tetrahydropyranylamino)-5-pyrazolo[4,5-e]pyridinyl]-1,2,4-oxadiazol-3-yl]-1-1-pyrrolidinylethanone
  • 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[4,5-e]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-yl-ethanone
  • 2-[5-[1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[4,5-e]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-yl-ethanone
InChIKey WVSSDMGQAQMULY-UHFFFAOYSA-N
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