1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(METHYLTHIO)-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 JYKIDNVYSOLGNE-UHFFFAOYSA-N
Smiles CSc1c(NC(OCCF)C(Cl)(Cl)Cl)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F
InChI
InChI=1S/C16H11Cl5F4N4OS/c1-31-12-10(6-26)28-29(13(12)27-14(15(19,20)21)30-3-2-22)11-8(17)4-7(5-9(11)18)16(23,24)25/h4-5,14,27H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11Cl5F4N4OS
Molecular Weight 560.61
AlogP 7.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 88.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2228938
PubChem 46910267
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