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 | C21H15BrN2O2S |
| Molecular Weight | 439.33 g/mol |
| Exact Mass | 438.0038 Da |
| InChI |
InChI=1S/C21H15BrN2O2S/c1-26-21(25)15-6-4-14(5-7-15)18-13-19(20-3-2-12-27-20)24(23-18)17-10-8-16(22)9-11-17/h2-13H,1H3
|
| InChIKey |
ZNFUXKVAIKTYMO-UHFFFAOYSA-N
|
| SMILES |
COC(=O)C1=CC=C(C=C1)C2=NN(C3=CC=C(C=C3)Br)C(=C2)C4=CC=CS4
|
| Number of Atoms | 42 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 24 |
| XLogP | 3.5 |
