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 | C37H27Cl2N5O3S |
| Molecular Weight | 692.62 g/mol |
| Exact Mass | 691.1212 Da |
| InChI |
InChI=1S/C37H27Cl2N5O3S/c1-47-37(46)32-33(24-16-20-26(38)21-17-24)43-44(29-12-6-3-7-13-29)34(32)35(45)40-30-14-8-9-15-31(30)48-36(25-18-22-27(39)23-19-25)42-41-28-10-4-2-5-11-28/h2-23,41H,1H3,(H,40,45)/b42-36-
|
| InChIKey |
OTXPEIRZWHMYDL-HCXVLTECSA-N
|
| SMILES |
COC(=O)C1=C(C(=O)NC2=C(C=CC=C2)S/C(=N\NC3=CC=CC=C3)/C4=CC=C(C=C4)Cl)N(C5=CC=CC=C5)N=C1C6=CC=C(C=C6)Cl
|
| Number of Atoms | 75 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 29 |
| XLogP | 5.6 |
