3-Bromo-5-Phenyl-N-(Pyridin-1-Ium-3-Id-3-Ylmethyl)Pyrazolo[1,5-A]Pyrimidin-4-Ium-3-Id-7-Amine

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Properties Simple | Detailed

Formula C18H16BrN5
IUPAC Name 3-bromo-5-phenyl-n-(pyridin-1-ium-3-id-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-4-ium-3-id-7-amine
Molecular Mass 382.257 g·mol−1
Heat of Formation 616.9 ± 16.7 kJ·mol−1
Dipole Moment 6.13 ± 1.08 D
Volume 387.5 Å 3
Surface Area 356.7 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (3-bromo-5-phenyl-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-yl)-(3-pyridylmethyl)amine
  • 3-bromo-5-phenyl-n-(3-pyridylmethyl)-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-amine
InChIKey VGCXJPHFYIJNOA-UHFFFAOYSA-O
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Elements H C Br N