(E)-METHYL 2-(2-((3-(2-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE

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Molecule Category Free-form
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 NTEKSBBQLGDKLL-HIXSDJFHSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccccc3Cl
InChI
InChI=1S/C21H20ClN3O4/c1-25-19(12-18(23-25)16-10-6-7-11-17(16)22)29-13-14-8-4-5-9-15(14)20(24-28-3)21(26)27-2/h4-12H,13H2,1-3H3/b24-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20ClN3O4
Molecular Weight 413.85
AlogP 4.63
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 74.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 45-100
Magnaporthe oryzae
- - - - 0-100
Phytophthora infestans
- - - - 0-100
Pseudoperonospora cubensis
- - - - 30-80

Cross References

Resources Reference
ChEMBL CHEMBL2230334
PubChem 45276321
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