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 | C19H20N6O2 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.1648 Da |
| InChI |
InChI=1S/C19H20N6O2/c1-12(26)20-14-6-8-15(9-7-14)22-18-11-19(25-24-18)23-17-5-3-4-16(10-17)21-13(2)27/h3-11H,1-2H3,(H,20,26)(H,21,27)(H3,22,23,24,25)
|
| InChIKey |
SXRBNURCDDBHIV-UHFFFAOYSA-N
|
| SMILES |
CC(=O)NC1=CC=C(C=C1)NC2=CC(=NN2)NC3=CC(=CC=C3)NC(=O)C
|
| Number of Atoms | 47 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 5 |
| Atoms in the Largest π-System | 25 |
| XLogP | 1.4 |
