(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(2,2,2-TRIFLUOROETHOXY)-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)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 WIAUKDMUTFXXGC-LQGAIKFQSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2OCC(F)(F)F
InChI
InChI=1S/C19H21F3N4O5/c1-12-15(17(26(2)24-12)30-11-19(20,21)22)9-23-31-10-13-7-5-6-8-14(13)16(25-29-4)18(27)28-3/h5-9H,10-11H2,1-4H3/b23-9+,25-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21F3N4O5
Molecular Weight 442.39
AlogP 3.17
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 96.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 95.5
Botryotinia fuckeliana
- - - - 100
Cochliobolus heterostrophus
- - - - 90.9
Fusarium graminearum
- - - - 80
Rhizoctonia solani
- - - - 91.8

Cross References

Resources Reference
ChEMBL CHEMBL2251529
PubChem 11626391
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