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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>17</sub>H<sub>15</sub>IN<sub>2</sub>

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Extracted from

Scheme 73

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₅IN₂
Molecular Weight	374.22 g/mol
Exact Mass	374.0280 Da
InChI	InChI=1S/C17H15IN2/c18-16-8-10-17(11-9-16)20-13-15(12-19-20)7-6-14-4-2-1-3-5-14/h1-5,8-13H,6-7H2
InChIKey	GPLHGTQRZRKWDA-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)CCC2=CN(C3=CC=C(C=C3)I)N=C2
Number of Atoms	35
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	11
XLogP	4.4

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