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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 18

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/c1-3-7-14(8-4-1)13-18-12-11-16(17-18)15-9-5-2-6-10-15/h1-12H,13H2
InChIKey	LITUTIGRRHCFMB-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)CN2C=CC(=N2)C3=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	11
XLogP	2.9

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