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 C15H11BrN2
Molecular Weight 299.17 g/mol
Exact Mass 298.0106 Da
InChI
InChI=1S/C15H11BrN2/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,(H,17,18)
InChIKey
AQDYUBPLWISBKF-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2)C3=CC=CC=C3)Br
Number of Atoms 29
Number of H-Bond Acceptors 2
Number of H-Bond Donors 1
Atoms in the Largest π-System 17
XLogP 4.0
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