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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

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Chemical structure C<sub>15</sub>H<sub>11</sub>BrN<sub>2</sub>

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Extracted from

Scheme 24

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
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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