2-(3-ETHYL-1-METHYL-1H-PYRAZOL-5-YL)-4-(4-(PENTYLOXY)PHENYL)-4,5-DIHYDROOXAZOLE

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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 BVXSEXBAZVYFHW-UHFFFAOYSA-N
Smiles CCCCCOc1ccc(cc1)C2COC(=N2)c3cc(CC)nn3C
InChI
InChI=1S/C20H27N3O2/c1-4-6-7-12-24-17-10-8-15(9-11-17)18-14-25-20(21-18)19-13-16(5-2)22-23(19)3/h8-11,13,18H,4-7,12,14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H27N3O2
Molecular Weight 341.45
AlogP 5.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 48.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
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 30.0 %
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 50.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) eggs at 200 mg/kg by leaf dip method Tetranychus cinnabarinus 40.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) adults at 600 mg/kg by leaf dip method Tetranychus cinnabarinus 20.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) adults at 200 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 30.0 %
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 75.0 %
Larvicidal activity against Aphis craccivora (cowpea aphid) at 200 mg/kg by leaf dip method Aphis craccivora 20.0 %
Larvicidal activity against Culex pipiens pallens (mosquito) at 5 mg/kg Culex pipiens pallens 30.0 %
Larvicidal activity against Culex pipiens pallens (mosquito) at 2 mg/kg Culex pipiens pallens 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228995
CONTENTS