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 | C20H17BrN4O2 |
| Molecular Weight | 425.28 g/mol |
| Exact Mass | 424.0535 Da |
| InChI |
InChI=1S/C20H17BrN4O2/c1-12(26)25-18(10-17(24-25)13-6-8-14(21)9-7-13)16-11-22-23-20(16)15-4-2-3-5-19(15)27/h2-9,11,18,27H,10H2,1H3,(H,22,23)
|
| InChIKey |
JMGBPFIMYOOBAC-UHFFFAOYSA-N
|
| SMILES |
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)Br)C3=CNN=C3C4=C(C=CC=C4)O
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 12 |
| XLogP | 2.7 |
