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 | C33H28BrN3O4 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 609.1263 Da |
| InChI |
InChI=1S/C33H28BrN3O4/c1-33(2)19-26(38)24-18-25(20-10-6-4-7-11-20)36(22-16-14-21(34)15-17-22)30(24)28(33)27-29(32(40)41-3)35-37(31(27)39)23-12-8-5-9-13-23/h4-18,28,39H,19H2,1-3H3
|
| InChIKey |
IKXDPDCTTJSRCW-UHFFFAOYSA-N
|
| SMILES |
CC1(C)CC(=O)C2=C(C1C3=C(N(C4=CC=CC=C4)N=C3C(=O)OC)O)N(C5=CC=C(C=C5)Br)C(=C2)C6=CC=CC=C6
|
| Number of Atoms | 69 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 19 |
| XLogP | 5.7 |
