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 | C25H28N2O3 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.2100 Da |
| InChI |
InChI=1S/C25H28N2O3/c1-15(2)11-19-23(25(19,4)5)24(29)30-21-12-20(28)22(16(21)3)17-13-26-27(14-17)18-9-7-6-8-10-18/h6-11,13-14,19,21,23H,12H2,1-5H3
|
| InChIKey |
WADQWAXIJMKEBQ-UHFFFAOYSA-N
|
| SMILES |
CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)C3=CN(C4=CC=CC=C4)N=C3)C1(C)C)C
|
| Number of Atoms | 58 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 15 |
| XLogP | 3.9 |
