N-(4-(4-CYANOPHENOXY)BENZYL)-2,6-DIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTA[C]PYRAZOLE-3-CARBOXAMIDE

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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 UDKBGMNTULYEFF-UHFFFAOYSA-N
Smiles CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C#N)cc3
InChI
InChI=1S/C23H22N4O2/c1-15-3-12-20-21(15)26-27(2)22(20)23(28)25-14-17-6-10-19(11-7-17)29-18-8-4-16(13-24)5-9-18/h4-11,15H,3,12,14H2,1-2H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N4O2
Molecular Weight 386.45
AlogP 4.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 79.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 3.1 ppm Tetranychus urticae 100.0 %
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 12.5 ppm Tetranychus urticae 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae in compound treated cabbage leaf assessed as mortality at 0.8 ppm measured after 4 days Plutella xylostella 30.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae in compound treated cabbage leaf assessed as mortality at 3.1 ppm measured after 4 days Plutella xylostella 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae in compound treated cabbage leaf assessed as mortality at 12.5 ppm measured after 4 days Plutella xylostella 100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 0.8 ppm measured after 4 days Myzus persicae 0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 3.1 ppm measured after 4 days Myzus persicae 80.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 12.5 ppm measured after 4 days Myzus persicae 100.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae assessed as mortality at 0.8 ppm applied through spray measured after 5 days Nilaparvata lugens 80.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae assessed as mortality at 3.1 ppm applied through spray measured after 5 days Nilaparvata lugens 80.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae assessed as mortality at 12.5 ppm applied through spray measured after 5 days Nilaparvata lugens 100.0 %
Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 0.8 ppm applied through spray measured after 4 days Nephotettix cincticeps None
Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 3.1 ppm applied through spray measured after 4 days Nephotettix cincticeps 0.0 %
Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 12.5 ppm applied through spray measured after 4 days Nephotettix cincticeps 30.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289352
PubChem 15008463
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