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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>14</sub>H<sub>17</sub>BrN<sub>2</sub>

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Extracted from

Scheme 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₁₇BrN₂
Molecular Weight	293.20 g/mol
Exact Mass	292.0575 Da
InChI	InChI=1S/C14H17BrN2/c1-2-3-4-5-13-10-14(17-16-13)11-6-8-12(15)9-7-11/h6-10H,2-5H2,1H3,(H,16,17)
InChIKey	NXLURDWJLUIELL-UHFFFAOYSA-N
SMILES	CCCCCC1=NNC(=C1)C2=CC=C(C=C2)Br
Number of Atoms	34
Number of H-Bond Acceptors	2
Number of H-Bond Donors	1
Atoms in the Largest π-System	11
XLogP	4.4

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