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 | C22H15BrN2O |
| Molecular Weight | 403.27 g/mol |
| Exact Mass | 402.0368 Da |
| InChI |
InChI=1S/C22H15BrN2O/c23-18-13-7-12-17(14-18)20-19(15-8-3-1-4-9-15)21(25-24-20)22(26)16-10-5-2-6-11-16/h1-14H,(H,24,25)
|
| InChIKey |
GUZICYKKXXBLJE-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=C(C3=CC(=CC=C3)Br)NN=C2C(=O)C4=CC=CC=C4
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 5.1 |
