N-(2-CHLORO-1-(4-CHLOROPHENYL)ETHYL)-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE


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	UBPVLQXNBHFEJE-UHFFFAOYSA-N
Smiles	CCc1cc(C(=O)NC(CCl)c2ccc(Cl)cc2)n(C)n1
InChI	InChI=1S/C15H17Cl2N3O/c1-3-12-8-14(20(2)19-12)15(21)18-13(9-16)10-4-6-11(17)7-5-10/h4-8,13H,3,9H2,1-2H3,(H,18,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H17Cl2N3O
Molecular Weight	326.22
AlogP	3.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.92
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Stomach toxicity against third-instars Helicoverpa armigera assessed as larvicidal activity at 110 mg/kg at 25 +/- 1 degC after 3 days	Helicoverpa armigera	100.0 %
Stomach toxicity against third-instars Helicoverpa armigera assessed as larvicidal activity at 55 mg/kg at 25 +/- 1 degC after 3 days	Helicoverpa armigera	100.0 %
Stomach toxicity against third-instars Helicoverpa armigera assessed as larvicidal activity at 22 mg/kg at 25 +/- 1 degC after 3 days	Helicoverpa armigera	20.0 %
Stomach toxicity against third-instars Helicoverpa armigera assessed as larvicidal activity at 11 mg/kg at 25 +/- 1 degC after 3 days	Helicoverpa armigera	0.0 %
Stomach toxicity against Plutella xylostella (diamondback moth) assessed as larvicidal activity at 600 mg/kg by leaf dip method	Plutella xylostella	30.0 %
Stomach toxicity against Plutella xylostella (diamondback moth) assessed as larvicidal activity at 200 mg/kg by leaf dip method	Plutella xylostella	0.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) eggs at 600 mg/kg by leaf dip method	Tetranychus cinnabarinus	30.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) eggs at 200 mg/kg by leaf dip method	Tetranychus cinnabarinus	0.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) adults at 600 mg/kg by leaf dip method	Tetranychus cinnabarinus	0.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) larvae at 600 mg/kg by leaf dip method	Tetranychus cinnabarinus	20.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) larvae at 200 mg/kg by leaf dip method	Tetranychus cinnabarinus	0.0 %
Larvicidal activity against Aphis craccivora (cowpea aphid) at 600 mg/kg by leaf dip method	Aphis craccivora	30.0 %
Larvicidal activity against Aphis craccivora (cowpea aphid) at 200 mg/kg by leaf dip method	Aphis craccivora	0.0 %
Larvicidal activity against Culex pipiens pallens (mosquito) at 5 mg/kg	Culex pipiens pallens	10.0 %
Larvicidal activity against Culex pipiens pallens (mosquito) at 2 mg/kg	Culex pipiens pallens	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228992
PubChem	56965284

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).

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).