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 | C31H25N3O2 |
| Molecular Weight | 471.55 g/mol |
| Exact Mass | 471.1947 Da |
| InChI |
InChI=1S/C31H25N3O2/c1-35-24-15-13-23(14-16-24)34-29(20-28(33-34)21-9-5-3-6-10-21)30-26-19-25(36-2)17-18-27(26)32-31(30)22-11-7-4-8-12-22/h3-20,32H,1-2H3
|
| InChIKey |
JENSKWYGHBMELE-UHFFFAOYSA-N
|
| SMILES |
COC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CC=C3)C4=C(C5=CC=CC=C5)NC6=CC=C(C=C64)OC
|
| Number of Atoms | 61 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 34 |
| XLogP | 5.3 |
