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 | C21H16N2 |
| Molecular Weight | 296.37 g/mol |
| Exact Mass | 296.1313 Da |
| InChI |
InChI=1S/C21H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-16H
|
| InChIKey |
YQDSXDPQYUXRDP-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C4=CC=CC=C4
|
| Number of Atoms | 39 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 23 |
| XLogP | 4.0 |