2-(2,6-DIETHYLPHENYL)TETRAHYDRO-1H-PYRAZOLO[1,2-A]PYRIDAZINE-1,3(2H)-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZDFADCFDJABTKK-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1C2C(=O)N3CCCCN3C2=O
InChI
InChI=1S/C17H22N2O2/c1-3-12-8-7-9-13(4-2)14(12)15-16(20)18-10-5-6-11-19(18)17(15)21/h7-9,15H,3-6,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O2
Molecular Weight 286.37
AlogP 2.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 125 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Lolium perenne 40.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 125 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Setaria faberi 40.0 %
Post-emergence herbicidal activity against Avena fatua at 125 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Avena fatua 80.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 125 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Alopecurus myosuroides 60.0 %
Phytotoxicity against Triticum aestivum (wheat) at 125 g a.i./ha applied post-emergence measured after 21 days in presence of 0.2% X-77 adjuvant Triticum aestivum 0.0 %
Phytotoxicity against Hordeum vulgare (barley) at 125 g a.i./ha applied post-emergence measured after 21 days in presence of 0.2% X-77 adjuvant Hordeum vulgare 0.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Setaria faberi 90.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Lolium perenne 80.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Alopecurus myosuroides 100.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 21 days in presence of 1% Merge adjuvant Avena fatua 100.0 %
Post-emergence herbicidal activity against Lolium perenne (perennial ryegrass) at 30 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Lolium perenne 50.0 %
Post-emergence herbicidal activity against Avena fatua at 30 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Avena fatua 90.0 %
Post-emergence herbicidal activity against Alopecurus myosuroides at 30 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Alopecurus myosuroides 80.0 %
Phytotoxicity against Triticum aestivum (wheat) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Triticum aestivum 80.0 %
Phytotoxicity against Hordeum vulgare (barley) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 1% Merge adjuvant Hordeum vulgare 80.0 %
Phytotoxicity against Triticum aestivum (wheat) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 0.2% X-77 adjuvant Triticum aestivum 40.0 %
Phytotoxicity against Hordeum vulgare (barley) at 30 g a.i./ha applied post-emergence measured after 21 days in presence of 0.2% X-77 adjuvant Hordeum vulgare 10.0 %
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) at 30 g a.i./ha measured after 21 days in presence of 0.2% X-77 adjuvant Setaria faberi 40.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270147
PubChem 76315933
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