1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-4-(ETHYLTHIO)-5-(2,2,2-TRICHLORO-1-ETHOXYETHYLAMINO)-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 DGSJQMMXRXIWHH-UHFFFAOYSA-N
Smiles CCOC(Nc1c(SCC)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)C(Cl)(Cl)Cl
InChI
InChI=1S/C17H14Cl5F3N4OS/c1-3-30-15(16(20,21)22)27-14-13(31-4-2)11(7-26)28-29(14)12-9(18)5-8(6-10(12)19)17(23,24)25/h5-6,15,27H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14Cl5F3N4OS
Molecular Weight 556.64
AlogP 7.47
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 CHEMBL2228935
PubChem 46910270
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