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 | C17H13N3O |
| Molecular Weight | 275.31 g/mol |
| Exact Mass | 275.1059 Da |
| InChI |
InChI=1S/C17H13N3O/c1-21-16-9-7-13(8-10-16)17-11-15(12-18)20(19-17)14-5-3-2-4-6-14/h2-11H,1H3
|
| InChIKey |
DMKSFEKKWTXUFS-UHFFFAOYSA-N
|
| SMILES |
COC1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C#N
|
| Number of Atoms | 34 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 20 |
| XLogP | 2.0 |