5-(2-Fluorophenyl)-N-(3H-Pyridin-1-Ium-3-Id-4-Ylmethyl)-3H-Pyrazolo[1,5-A]Pyrimidin-4-Ium-3-Id-7-Amine

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Properties Simple | Detailed

Formula C18H16FN5
IUPAC Name 5-(2-fluorophenyl)-n-(3h-pyridin-1-ium-3-id-4-ylmethyl)-3h-pyrazolo[1,5-a]pyrimidin-4-ium-3-id-7-amine
Molecular Mass 321.352 g·mol−1
Heat of Formation 393.6 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 364.85 Å 3
Surface Area 337.67 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 5-(2-fluorophenyl)-n-(4-pyridylmethyl)-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-amine
  • [5-(2-fluorophenyl)-1h-pyrazolo[5,1-b]pyrimidin-8-ium-7-yl]-(4-pyridylmethyl)amine
InChIKey YFRIPTQSWHZXIH-UHFFFAOYSA-O
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Elements H C F N