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 | C21H20N4O3 |
| Molecular Weight | 376.41 g/mol |
| Exact Mass | 376.1535 Da |
| InChI |
InChI=1S/C21H20N4O3/c1-13(26)25-19(11-18(24-25)14-7-9-15(28-2)10-8-14)17-12-22-23-21(17)16-5-3-4-6-20(16)27/h3-10,12,19,27H,11H2,1-2H3,(H,22,23)
|
| InChIKey |
UOXWVXGOGGGXJQ-UHFFFAOYSA-N
|
| SMILES |
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)OC)C3=CNN=C3C4=C(C=CC=C4)O
|
| Number of Atoms | 48 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 12 |
| XLogP | 2.2 |
