3-Bromo-5-(O-Tolyl)-N-[(1-Oxidopyridin-1-Ium-3-Yl)Methyl]Pyrazolo[1,5-A]Pyrimidin-4-Ium-3-Id-7-Amine

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Properties Simple | Detailed

Formula C19H23BrN5O
IUPAC Name 3-bromo-5-(o-tolyl)-n-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-4-ium-3-id-7-amine
Molecular Mass 417.323 g·mol−1
Heat of Formation 544.6 ± 16.7 kJ·mol−1
Dipole Moment 6.11 ± 1.08 D
Volume 419.82 Å 3
Surface Area 379.06 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 0.74 ± eV
Point Group Symmetry C1
InChIKey OYJNIXSQWUTWOQ-UHFFFAOYSA-O
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Elements H C O Br N