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 | C22H15N3O7S |
| Molecular Weight | 465.44 g/mol |
| Exact Mass | 465.0631 Da |
| InChI |
InChI=1S/C22H15N3O7S/c1-9-5-14(12-7-11-3-4-15(26)18(28)19(11)32-20(12)29)25(24-9)22-23-13(8-33-22)17-16(27)6-10(2)31-21(17)30/h3-8,26-28H,1-2H3
|
| InChIKey |
QLOLJQKBYQGAGV-UHFFFAOYSA-N
|
| SMILES |
CC1=NN(C(=C1)C2=CC3=C(C(=C(C=C3)O)O)OC2=O)C4=NC(=CS4)C5=C(C=C(C)OC5=O)O
|
| Number of Atoms | 48 |
| Number of H-Bond Acceptors | 10 |
| Number of H-Bond Donors | 3 |
| Atoms in the Largest π-System | 30 |
| XLogP | 2.3 |
