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 | C23H33N3O4 |
| Molecular Weight | 415.53 g/mol |
| Exact Mass | 415.2471 Da |
| InChI |
InChI=1S/C23H33N3O4/c1-8-29-20(27)17-18(21(28)30-9-2)25-26(16-13-11-10-12-14-16)19(17)24-23(6,7)15-22(3,4)5/h10-14,24H,8-9,15H2,1-7H3
|
| InChIKey |
MGRLAAIXNHOAEU-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(NC(C)(C)CC(C)(C)C)N(C2=CC=CC=C2)N=C1C(=O)OCC
|
| Number of Atoms | 63 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 6.0 |
