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 | C21H22F6N2O4 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.1484 Da |
| InChI |
InChI=1S/C21H22F6N2O4/c1-19(2)32-16-15(30-10-11-7-5-4-6-8-11)13(31-18(16)33-19)9-12-14(22)17(29(3)28-12)20(23,24)21(25,26)27/h4-8,13,15-16,18H,9-10H2,1-3H3/t13?,15-,16?,18?/m1/s1
|
| InChIKey |
HRDUZOLFMBPXDL-RPCSYYQKSA-N
|
| SMILES |
CC1(C)OC2[C@@H](C(CC3=NN(C)C(=C3F)C(C(F)(F)F)(F)F)OC2O1)OCC4=CC=CC=C4
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 6 |
| XLogP | 3.8 |
