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 | C24H25N3O4 |
| Molecular Weight | 419.47 g/mol |
| Exact Mass | 419.1845 Da |
| InChI |
InChI=1S/C24H25N3O4/c1-23(2,3)31-22(29)27-24(30,14-19(25-27)16-10-6-5-7-11-16)21(28)18-15-26(4)20-13-9-8-12-17(18)20/h5-15,25,30H,1-4H3
|
| InChIKey |
HTEJEDXUEFICCP-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)OC(=O)N1C(C=C(C2=CC=CC=C2)N1)(C(=O)C3=CN(C)C4=C3C=CC=C4)O
|
| Number of Atoms | 56 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 13 |
| XLogP | 4.5 |
