1-Phenyl-1H-Pyrazolo[3,4-D]Pyrimidine-4-Carbonitrile

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Properties Simple | Detailed

Formula C12H7N5
IUPAC Name 1-phenylpyrazolo[3,4-d]pyrimidin-1-ium-2-ide-4-carbonitrile
Molecular Mass 221.217 g·mol−1
Heat of Formation 640.3 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 251.62 Å 3
Surface Area 241.35 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 0.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1-phenyl-1h-pyrazolo(3,4-d)pyrimidine-4-carbonitrile
  • 1-phenyl-4-pyrazolo[4,5-e]pyrimidinecarbonitrile
  • 1-phenylpyrazolo[4,5-e]pyrimidine-4-carbonitrile
  • 1h-pyrazolo(3,4-d)pyrimidine-4-carbonitrile, 1-phenyl-
CAS Number(s)
  • 65143-08-0
InChIKey LGGKAYYYLDMGJD-UHFFFAOYSA-N
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Elements H C N