Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps
Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller
Beilstein J. Org. Chem. 2024, 20, 2024–2077.
https://doi.org/10.3762/bjoc.20.178
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C17H17N5O |
| Molecular Weight | 307.35 g/mol |
| Exact Mass | 307.1433 Da |
| InChI |
InChI=1S/C17H17N5O/c1-12(23)18-14-7-9-15(10-8-14)20-17-11-16(21-22-17)19-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,23)(H3,19,20,21,22)
|
| InChIKey |
ICVNGOJYVPWTIB-UHFFFAOYSA-N
|
| SMILES |
CC(=O)NC1=CC=C(C=C1)NC2=CC(=NN2)NC3=CC=CC=C3
|
| Number of Atoms | 40 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 4 |
| Atoms in the Largest π-System | 22 |
| XLogP | 2.1 |
