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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>13</sub>H<sub>14</sub>BrClN<sub>2</sub>

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Extracted from

Scheme 40

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₄BrClN₂
Molecular Weight	313.62 g/mol
Exact Mass	312.0029 Da
InChI	InChI=1S/C13H14BrClN2/c1-3-4-11-12(14)13(16-17(11)2)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3
InChIKey	WIRPIWVWRZOBCG-UHFFFAOYSA-N
SMILES	CCCC1=C(C(=NN1C)C2=CC=C(C=C2)Cl)Br
Number of Atoms	31
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	11
XLogP	3.6

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