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 | C21H20N2O |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.1576 Da |
| InChI |
InChI=1S/C21H20N2O/c1-21(2)13-17-19(18(24)14-21)20(15-9-5-3-6-10-15)22-23(17)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
|
| InChIKey |
OFDRBFSAZIJGQN-UHFFFAOYSA-N
|
| SMILES |
CC1(C)CC2=C(C(=O)C1)C(=NN2C3=CC=CC=C3)C4=CC=CC=C4
|
| Number of Atoms | 44 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 19 |
| XLogP | 3.6 |
