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Common name


tolfenpyrad

Formula


C21H22ClN3O2

CAS


129558-76-5

IUPAC name


4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide

SMILES


CCc1c(c(C(=O)NCc2ccc(cc2)Oc2ccc(C)cc2)n(C)n1)Cl

INCHI


InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)

Physicochemical Properties

Molecular weight:

383.871

Molar refractivity:

45.596

Num. bonds:

29

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

139.06

Lipophilicity

ALogP:

0.067

MLogP:

3.11

XLogP:

5.842

Water Solubility

CLogS:

-6.497

Geometric

PPSA-1:

584.12

PNSA-1:

239.495

RPCS:

2.067

RNCS:

3.206

THSA:

748.357

TPSA:

75.258

RHSA:

0.909

RPSA:

0.091

Electrostatic

RPCG:

0.126

RNCG:

0.201

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.241

Photostability

Num. arom. bonds:

19

Num. arom. atoms:

19

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

17

TopoPSA:

47.02
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.486

QEI:

0.607

Gau:

5.445