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Common name


vaniliprole

Formula


C20H10Cl2F6N4O2S

CAS


145767-97-1

IUPAC name


1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[[(E)-(4-hydroxy-3-methoxyphenyl)methylene]amino]-4-[(trifluoromethyl)thio]-1H-pyrazole-3-carbonitrile

SMILES


COc1cc(ccc1O)/C=N/c1c(c(C#N)nn1c1c(cc(cc1Cl)C(F)(F)F)Cl)SC(F)(F)F

INCHI


InChI=1S/C20H10Cl2F6N4O2S/c1-34-15-4-9(2-3-14(15)33)8-30-18-17(35-20(26,27)28)13(7-29)31-32(18)16-11(21)5-10(6-12(16)22)19(23,24)25/h2-6,8,33H,1H3/b30-8+

Physicochemical Properties

Molecular weight:

555.28

Molar refractivity:

62.095

Num. bonds:

37

Num. double bonds:

1

Num. triple bonds:

1

Num. heavy atoms:

35

Num. nitrogen atom:

4

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

179.15

Lipophilicity

ALogP:

4.497

MLogP:

2.01

XLogP:

6.223

Water Solubility

CLogS:

-7.291

Geometric

PPSA-1:

436.394

PNSA-1:

497.858

RPCS:

2.788

RNCS:

4.14

THSA:

727.796

TPSA:

206.456

RHSA:

0.779

RPSA:

0.221

Electrostatic

RPCG:

0.144

RNCG:

0.125

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.189

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

17

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

111.11
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.143

QEI:

0.366

Gau:

3.988