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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>13</sub>BrN<sub>2</sub>O

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Extracted from

Scheme 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₃BrN₂O
Molecular Weight	329.19 g/mol
Exact Mass	328.0211 Da
InChI	InChI=1S/C16H13BrN2O/c1-20-14-8-4-12(5-9-14)16-10-15(18-19-16)11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)
InChIKey	MOFLDNZCVDMNBF-UHFFFAOYSA-N
SMILES	COC1=CC=C(C=C1)C2=NNC(=C2)C3=CC=C(C=C3)Br
Number of Atoms	33
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	18
XLogP	3.0

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