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 | C28H29N3OS |
| Molecular Weight | 455.62 g/mol |
| Exact Mass | 455.2031 Da |
| InChI |
InChI=1S/C28H29N3OS/c1-2-3-4-10-17-30-23-13-8-9-14-26(23)33-27-18-22(15-16-24(27)30)25-19-28(32)29-31(25)20-21-11-6-5-7-12-21/h5-9,11-16,18-19H,2-4,10,17,20H2,1H3,(H,29,32)
|
| InChIKey |
VZGZSYJHTUQAIM-UHFFFAOYSA-N
|
| SMILES |
CCCCCCN1C2=C(C=CC=C2)SC3=C1C=CC(=C3)C4=CC(=NN4CC5=CC=CC=C5)O
|
| Number of Atoms | 62 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 19 |
| XLogP | 6.2 |
