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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>16</sub>H<sub>10</sub>BrN<sub>3</sub>

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Extracted from

Scheme 71

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₀BrN₃
Molecular Weight	324.17 g/mol
Exact Mass	323.0058 Da
InChI	InChI=1S/C16H10BrN3/c17-13-8-6-12(7-9-13)16-10-15(11-18)20(19-16)14-4-2-1-3-5-14/h1-10H
InChIKey	DPMCZKDGQDTEFG-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)Br)C#N
Number of Atoms	30
Number of H-Bond Acceptors	3
Number of H-Bond Donors	0
Atoms in the Largest π-System	19
XLogP	2.6

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