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 | C26H22Br2N2O3 |
| Molecular Weight | 570.27 g/mol |
| Exact Mass | 567.9997 Da |
| InChI |
InChI=1S/C26H22Br2N2O3/c1-17(18-7-11-21(27)12-8-18)30-24(26(33-16-15-31)20-5-3-2-4-6-20)25(32)23(29-30)19-9-13-22(28)14-10-19/h2-14,26,31-32H,1,15-16H2
|
| InChIKey |
SBDUERSRJJEDRK-UHFFFAOYSA-N
|
| SMILES |
C=C(C1=CC=C(C=C1)Br)N2C(=C(C(=N2)C3=CC=C(C=C3)Br)O)C(C4=CC=CC=C4)OCCO
|
| Number of Atoms | 55 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 20 |
| XLogP | 3.7 |
