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 | C36H35N3O4 |
| Molecular Weight | 573.68 g/mol |
| Exact Mass | 573.2628 Da |
| InChI |
InChI=1S/C36H35N3O4/c1-6-43-35(42)32-30(34(41)39(37-32)26-10-8-7-9-11-26)31-33-27(29(40)21-36(31,4)5)20-28(24-16-12-22(2)13-17-24)38(33)25-18-14-23(3)15-19-25/h7-20,31,41H,6,21H2,1-5H3
|
| InChIKey |
DBOISTYAMXCPKK-UHFFFAOYSA-N
|
| SMILES |
CCOC(=O)C1=NN(C2=CC=CC=C2)C(=C1C3C4=C(C=C(C5=CC=C(C)C=C5)N4C6=CC=C(C)C=C6)C(=O)CC3(C)C)O
|
| Number of Atoms | 78 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 19 |
| XLogP | 6.3 |
