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 C6H7N3
Molecular Weight 121.14 g/mol
Exact Mass 121.0640 Da
InChI
InChI=1S/C6H7N3/c1-5-6(3-7)4-9(2)8-5/h4H,1-2H3
InChIKey
XOFOOXWGRXHZKD-UHFFFAOYSA-N
SMILES
CC1=NN(C)C=C1C#N
Number of Atoms 16
Number of H-Bond Acceptors 3
Number of H-Bond Donors 0
Atoms in the Largest π-System 7
XLogP 0.4
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