N-(4-TERT-BUTYLBENZYL)-4-CHLORO-3-(2-FLUOROETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE

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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 BGAMVHVQGAGJSP-UHFFFAOYSA-N
Smiles Cn1nc(CCF)c(Cl)c1C(=O)NCc2ccc(cc2)C(C)(C)C
InChI
InChI=1S/C18H23ClFN3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)16-15(19)14(9-10-20)22-23(16)4/h5-8H,9-11H2,1-4H3,(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23ClFN3O
Molecular Weight 351.85
AlogP 4.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tetranychus urticae
- - - - 100-100

Cross References

Resources Reference
ChEMBL CHEMBL2270134
PubChem 25137068
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