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 | C29H21N3 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.1736 Da |
| InChI |
InChI=1S/C29H21N3/c1-4-12-21(13-5-1)26-20-27(32(31-26)23-16-8-3-9-17-23)28-24-18-10-11-19-25(24)30-29(28)22-14-6-2-7-15-22/h1-20,30H
|
| InChIKey |
AQCBQRAIIDZKKB-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C4=C(C5=CC=CC=C5)NC6=C4C=CC=C6
|
| Number of Atoms | 53 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 32 |
| XLogP | 5.3 |