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Common name


pyrafluprole

Formula


C17H10Cl2F4N6S

CAS


315208-17-4

IUPAC name


1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(fluoromethyl)thio]-5-[(2-pyrazinylmethyl)amino]-1H-pyrazole-3-carbonitrile

SMILES


c1cnc(cn1)CNc1c(c(C#N)nn1c1c(cc(cc1Cl)C(F)(F)F)Cl)SCF

INCHI


InChI=1S/C17H10Cl2F4N6S/c18-11-3-9(17(21,22)23)4-12(19)14(11)29-16(15(30-8-20)13(5-24)28-29)27-7-10-6-25-1-2-26-10/h1-4,6,27H,7-8H2

Physicochemical Properties

Molecular weight:

477.266

Molar refractivity:

57.886

Num. bonds:

32

Num. double bonds:

0

Num. triple bonds:

1

Num. heavy atoms:

30

Num. nitrogen atom:

6

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

6

Num. H-bond donors:

4

Complexity of system:

154.13

Lipophilicity

ALogP:

1.797

MLogP:

1.9

XLogP:

3.8

Water Solubility

CLogS:

-7.245

Geometric

PPSA-1:

348.889

PNSA-1:

401.273

RPCS:

2.195

RNCS:

0.217

THSA:

581.048

TPSA:

169.114

RHSA:

0.775

RPSA:

0.225

Electrostatic

RPCG:

0.151

RNCG:

0.112

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.219

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

17

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

112.9
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.822

QEI:

0.228

Gau:

3.39