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 | C21H20N4 |
| Molecular Weight | 328.41 g/mol |
| Exact Mass | 328.1688 Da |
| InChI |
InChI=1S/C21H20N4/c1-14-18(20(24-22-14)16-9-5-3-6-10-16)13-19-15(2)23-25-21(19)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)
|
| InChIKey |
ZCIJZBAUVPXJLF-UHFFFAOYSA-N
|
| SMILES |
CC1=C(CC2=C(C)NN=C2C3=CC=CC=C3)C(=NN1)C4=CC=CC=C4
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 11 |
| XLogP | 4.1 |
