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 | C27H27N3O |
| Molecular Weight | 409.52 g/mol |
| Exact Mass | 409.2154 Da |
| InChI |
InChI=1S/C27H27N3O/c1-19-14-16-20(17-15-19)24-18-25(30(29-24)21-10-6-5-7-11-21)22-12-8-9-13-23(22)26(31)28-27(2,3)4/h5-18H,1-4H3,(H,28,31)
|
| InChIKey |
VJMHOYOOJAOWKO-UHFFFAOYSA-N
|
| SMILES |
CC1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C4=C(C=CC=C4)C(=O)NC(C)(C)C
|
| Number of Atoms | 58 |
| Number of H-Bond Acceptors | 4 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 26 |
| XLogP | 4.8 |
