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 | C18H18ClN3 |
| Molecular Weight | 311.81 g/mol |
| Exact Mass | 311.1189 Da |
| InChI |
InChI=1S/C18H18ClN3/c1-3-4-16-17(13-9-11-20-12-10-13)18(21-22(16)2)14-5-7-15(19)8-6-14/h5-12H,3-4H2,1-2H3
|
| InChIKey |
XOAMZTRSCLRCHJ-UHFFFAOYSA-N
|
| SMILES |
CCCC1=C(C2=CC=NC=C2)C(=NN1C)C3=CC=C(C=C3)Cl
|
| Number of Atoms | 40 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 17 |
| XLogP | 2.5 |
