N-[4-(4-TRIFLUOROMETHYLPHENOXY)BENZYL]-2,6-DIMETHYL-2,4,5,6-TETRAHYDROCYCLOPENTAPYRAZOLE-3-CARBOXAMIDE

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	BUBKTTVIBMYEII-UHFFFAOYSA-N
Smiles	CC1CCc2c1nn(C)c2C(=O)NCc3ccc(Oc4ccc(cc4)C(F)(F)F)cc3
InChI	InChI=1S/C23H22F3N3O2/c1-14-3-12-19-20(14)28-29(2)21(19)22(30)27-13-15-4-8-17(9-5-15)31-18-10-6-16(7-11-18)23(24,25)26/h4-11,14H,3,12-13H2,1-2H3,(H,27,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H22F3N3O2
Molecular Weight	429.43
AlogP	5.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	56.15
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity	Reference
Acute toxicity in Mus musculus (mouse)	Mus musculus	30.0 mg.kg-1
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	0.0 %
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	80.0 %
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	100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 3.1 ppm measured after 4 days	Myzus persicae	100.0 %
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	100.0 %
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	100.0 %
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 0.8 ppm applied through spray measured after 4 days	Nephotettix cincticeps	80.0 %		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	30.0 %
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	100.0 %		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	100.0 %		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	30.0 %
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	100.0 %		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	100.0 %		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	100.0 %
Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 50 ppm applied through spray measured after 4 days	Nephotettix cincticeps	100.0 %		Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 50 ppm applied through spray measured after 4 days	Nephotettix cincticeps	100.0 %		Insecticidal activity against green rice Nephotettix cincticeps (green rice leafhopper) third-instar larvae assessed as mortality at 50 ppm applied through spray measured after 4 days	Nephotettix cincticeps	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269979
PubChem	15008428

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).