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 | C27H21N5O4S |
| Molecular Weight | 511.55 g/mol |
| Exact Mass | 511.1314 Da |
| InChI |
InChI=1S/C27H21N5O4S/c1-3-22(33)25-21(16-30(28-25)18-8-5-4-6-9-18)27(34)24-17(2)31(29-26(24)23-10-7-15-37-23)19-11-13-20(14-12-19)32(35)36/h4-16H,3H2,1-2H3
|
| InChIKey |
UZUCCWUHLCCVKY-UHFFFAOYSA-N
|
| SMILES |
CCC(=O)C1=NN(C=C1C(=O)C2=C(C)N(C3=CC=C(C=C3)[N+](=O)[O-])N=C2C4=CC=CS4)C5=CC=CC=C5
|
| Number of Atoms | 58 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 0 |
| Atoms in the Largest π-System | 33 |
| XLogP | 3.6 |
