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 | C20H19N5O |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.1590 Da |
| InChI |
InChI=1S/C20H19N5O/c1-24-20(12-18(22-24)16-6-4-3-5-7-16)19-14-25(23-21-19)13-15-8-10-17(26-2)11-9-15/h3-12,14H,13H2,1-2H3
|
| InChIKey |
RQURVERRYVACJM-UHFFFAOYSA-N
|
| SMILES |
CN1C(=CC(=N1)C2=CC=CC=C2)C3=CN(CC4=CC=C(C=C4)OC)N=N3
|
| Number of Atoms | 45 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 16 |
| XLogP | 2.3 |
