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 | C18H16Cl2N2 |
| Molecular Weight | 331.24 g/mol |
| Exact Mass | 330.0691 Da |
| InChI |
InChI=1S/C18H16Cl2N2/c19-13-7-12-16-17(20)18(14-8-3-1-4-9-14)21-22(16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
|
| InChIKey |
VYTVRCKUPYEKPD-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2Cl)CCCCl
|
| Number of Atoms | 38 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 17 |
| XLogP | 4.5 |
