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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>13</sub>H<sub>12</sub>ClN<sub>3</sub>O<sub>2</sub>

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Extracted from

Scheme 6

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₂ClN₃O₂
Molecular Weight	277.71 g/mol
Exact Mass	277.0618 Da
InChI	InChI=1S/C13H12ClN3O2/c1-13(2)10-5-9(17-7-8(14)6-15-17)3-4-11(10)16-12(18)19-13/h3-7H,1-2H3,(H,16,18)
InChIKey	XTOQRTGPURQWMO-UHFFFAOYSA-N
SMILES	CC1(C)C2=CC(=CC=C2NC(=O)O1)N3C=C(C=N3)Cl
Number of Atoms	31
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	15
XLogP	1.9

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