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 | C22H14Cl2N2O |
| Molecular Weight | 393.27 g/mol |
| Exact Mass | 392.0483 Da |
| InChI |
InChI=1S/C22H14Cl2N2O/c23-17-10-6-14(7-11-17)19-20(15-8-12-18(24)13-9-15)25-26-21(19)22(27)16-4-2-1-3-5-16/h1-13H,(H,25,26)
|
| InChIKey |
LEDKCRRLBSQRRR-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C(=O)C2=NNC(=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 4.4 |
