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 | C18H9BrN2O3 |
| Molecular Weight | 381.18 g/mol |
| Exact Mass | 379.9796 Da |
| InChI |
InChI=1S/C18H9BrN2O3/c19-10-7-5-9(6-8-10)16(22)14-13-15(21-20-14)18(24)12-4-2-1-3-11(12)17(13)23/h1-8H,(H,20,21)
|
| InChIKey |
WLIHKPLVFIYKFD-UHFFFAOYSA-N
|
| SMILES |
C1=CC2=C(C=C1)C(=O)C3=C(C(=NN3)C(=O)C4=CC=C(C=C4)Br)C2=O
|
| Number of Atoms | 33 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 23 |
| XLogP | 2.7 |
