1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-(2-FLUOROETHOXY)ETHYLAMINO)-1H-PYRAZOLE-3-CARBONITRILE

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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 DAHBTPUAGLPTOC-UHFFFAOYSA-N
Smiles CCSc1c(NC(OCCF)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F
InChI
InChI=1S/C17H13Cl5F4N4OS/c1-2-32-13-11(7-27)29-30(14(13)28-15(16(20,21)22)31-4-3-23)12-9(18)5-8(6-10(12)19)17(24,25)26/h5-6,15,28H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13Cl5F4N4OS
Molecular Weight 574.63
AlogP 7.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 88.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2228933
PubChem 46910347
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