1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLSULFINYL)-5-(2,2,2-TRICHLORO-1-(2-FLUOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE

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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	YXLSWDKUFBIRPK-UHFFFAOYSA-N
Smiles	C[S+]([O-])c1c(nn(c1NC(OCCF)C(Cl)(Cl)Cl)c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N
InChI	InChI=1S/C16H11Cl5F4N4O2S/c1-32(30)12-10(6-26)28-29(13(12)27-14(15(19,20)21)31-3-2-22)11-8(17)4-7(5-9(11)18)16(23,24)25/h4-5,14,27H,2-3H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H11Cl5F4N4O2S
Molecular Weight	576.61
AlogP	6.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	99.15
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 2.5 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	0.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 2.5 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	0.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 5 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	54.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 5 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	56.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 10 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	76.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 10 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	77.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 25 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	89.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 25 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	92.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 50 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 50 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 100 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 100 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 200 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %		Insecticidal activity against Plutella xylostella (diamondback moth) grown on compound pre-treated fresh cabbage leaves assessed as insect mortality at 200 mg/kg measured 3 days post compound treatment by leaf-dip method	Plutella xylostella	100.0 %
Insecticidal activity against Culex pipiens pallens (mosquito) assessed as insect mortality at 100 ug/kg measured 1 day post compound treatment	Culex pipiens pallens	50.0 %		Insecticidal activity against Culex pipiens pallens (mosquito) assessed as insect mortality at 100 ug/kg measured 1 day post compound treatment	Culex pipiens pallens	20.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 2.5 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	46.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 2.5 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	43.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 5 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	70.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 5 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	72.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 10 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 10 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 25 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 25 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 50 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 50 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 100 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 100 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %
Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 200 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %		Insecticidal activity against Aphis craccivora (cowpea aphid) infested tender soybean shoots exposed to 200 mg/kg test compound solution assessed as insect mortality measured 24 hr post compound treatment	Aphis craccivora	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228928
PubChem	46910352

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).