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 | C19H17BrN2O2 |
| Molecular Weight | 385.25 g/mol |
| Exact Mass | 384.0473 Da |
| InChI |
InChI=1S/C19H17BrN2O2/c1-3-24-19(23)17-13(2)22(16-7-5-4-6-8-16)21-18(17)14-9-11-15(20)12-10-14/h4-12H,3H2,1-2H3
|
| InChIKey |
CJCRYZBEUIBBIE-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C3=CC=C(C=C3)Br
|
| Number of Atoms | 41 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 20 |
| XLogP | 3.3 |
