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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>O

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Extracted from

Scheme 16

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₄N₂O
Molecular Weight	250.30 g/mol
Exact Mass	250.1106 Da
InChI	InChI=1S/C16H14N2O/c1-11-7-8-15(19)13(9-11)16-14(10-17-18-16)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,17,18)
InChIKey	FOBOHYLDKSITMP-UHFFFAOYSA-N
SMILES	CC1=CC=C(C(=C1)C2=NNC=C2C3=CC=CC=C3)O
Number of Atoms	33
Number of H-Bond Acceptors	3
Number of H-Bond Donors	2
Atoms in the Largest π-System	18
XLogP	3.5

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