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 | C40H35N5O5S |
| Molecular Weight | 697.80 g/mol |
| Exact Mass | 697.2359 Da |
| InChI |
InChI=1S/C40H35N5O5S/c1-4-50-40(47)35-36(27-19-23-31(48-2)24-20-27)44-45(30-15-9-6-10-16-30)37(35)38(46)41-33-17-11-12-18-34(33)51-39(28-21-25-32(49-3)26-22-28)43-42-29-13-7-5-8-14-29/h5-26,42H,4H2,1-3H3,(H,41,46)/b43-39-
|
| InChIKey |
ZQKVQDGSIQUOQZ-MBJURZOESA-N
|
| SMILES |
CCOC(=O)C1=C(C(=O)NC2=C(C=CC=C2)S/C(=N\NC3=CC=CC=C3)/C4=CC=C(C=C4)OC)N(C5=CC=CC=C5)N=C1C6=CC=C(C=C6)OC
|
| Number of Atoms | 86 |
| Number of H-Bond Acceptors | 10 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 30 |
| XLogP | 5.4 |
