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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>14</sub>N<sub>2</sub>

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Extracted from

Scheme 83

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₄N₂
Molecular Weight	234.30 g/mol
Exact Mass	234.1157 Da
InChI	InChI=1S/C16H14N2/c1-13-12-18(15-10-6-3-7-11-15)17-16(13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKey	IGVQRNJCEKVPTI-UHFFFAOYSA-N
SMILES	CC1=CN(C2=CC=CC=C2)N=C1C3=CC=CC=C3
Number of Atoms	32
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	17
XLogP	2.9

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