3-{5-[(6-Amino-2H-Pyrazolo[3,4-B]Pyridin-3-Yl)Methoxy]-2-Chlorophenoxy}-5-Chlorobenzonitrile

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Properties Simple | Detailed

Formula C20H13Cl2N5O2
IUPAC Name 3-[5-[(6-amino-2h-pyrazolo[3,4-b]pyridin-7-ium-3-yl)methoxy]-2-chloro-phenoxy]-5-chloro-benzonitrile
Molecular Mass 426.256 g·mol−1
Heat of Formation 275.7 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 471.81 Å 3
Surface Area 360.34 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[5-[(6-amino-2h-pyrazolo[5,4-b]pyridin-3-yl)methoxy]-2-chloro-phenoxy]-5-chloro-benzonitrile
InChIKey KXDIHAQCVNNLIB-UHFFFAOYSA-N
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Elements H C N O Cl