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 | C21H23N3O |
| Molecular Weight | 333.43 g/mol |
| Exact Mass | 333.1841 Da |
| InChI |
InChI=1S/C21H23N3O/c1-21(2,3)22-20(25)17-13-9-8-12-16(17)19-14-18(23-24(19)4)15-10-6-5-7-11-15/h5-14H,1-4H3,(H,22,25)
|
| InChIKey |
FXVSRLABGFFKFL-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)NC(=O)C1=C(C=CC=C1)C2=CC(=NN2C)C3=CC=CC=C3
|
| Number of Atoms | 48 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 20 |
| XLogP | 3.5 |
