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 | C25H22ClFN4 |
| Molecular Weight | 432.92 g/mol |
| Exact Mass | 432.1517 Da |
| InChI |
InChI=1S/C25H22ClFN4/c26-20-11-9-19(10-12-20)24-18-25(31(28-24)23-8-4-5-21(27)17-23)30-15-13-29(14-16-30)22-6-2-1-3-7-22/h1-12,17-18H,13-16H2
|
| InChIKey |
UHXWIORJGIZKQR-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)N2CCN(CC2)C3=CC(=NN3C4=CC(=CC=C4)F)C5=CC=C(C=C5)Cl
|
| Number of Atoms | 53 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 18 |
| XLogP | 4.6 |
