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 | C22H18N2O6 |
| Molecular Weight | 406.39 g/mol |
| Exact Mass | 406.1165 Da |
| InChI |
InChI=1S/C22H18N2O6/c1-12(2)30-21(28)17-16(20(27)24(23-17)13-8-4-3-5-9-13)22(29)18(25)14-10-6-7-11-15(14)19(22)26/h3-12,27,29H,1-2H3
|
| InChIKey |
YUGCPZZGPDJVHE-UHFFFAOYSA-N
|
| SMILES |
CC(C)OC(=O)C1=NN(C2=CC=CC=C2)C(=C1C3(C(=O)C4=C(C=CC=C4)C3=O)O)O
|
| Number of Atoms | 48 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 15 |
| XLogP | 2.2 |
