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 | C19H13Cl2N7S |
| Molecular Weight | 442.33 g/mol |
| Exact Mass | 441.0330 Da |
| InChI |
InChI=1S/C19H13Cl2N7S/c20-13-5-1-11(2-6-13)15-9-17(22)27(25-15)18-23-24-19-28(18)26-16(10-29-19)12-3-7-14(21)8-4-12/h1-9H,10,22H2
|
| InChIKey |
QTFFTXOLMHIWEN-UHFFFAOYSA-N
|
| SMILES |
C1=C(C=CC(=C1)Cl)C2=NN(C(=C2)N)C3=NN=C4N3N=C(CS4)C5=CC=C(C=C5)Cl
|
| Number of Atoms | 42 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 25 |
| XLogP | 3.9 |
