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 | C23H19ClN2O |
| Molecular Weight | 374.86 g/mol |
| Exact Mass | 374.1186 Da |
| InChI |
InChI=1S/C23H19ClN2O/c1-26-23(18-6-4-3-5-7-18)21(16-10-14-20(27-2)15-11-16)22(25-26)17-8-12-19(24)13-9-17/h3-15H,1-2H3
|
| InChIKey |
NAIUYLVKPVAMCT-UHFFFAOYSA-N
|
| SMILES |
CN1C(=C(C2=CC=C(C=C2)OC)C(=N1)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
|
| Number of Atoms | 46 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 24 |
| XLogP | 3.9 |
