Responsive image

Common name


pyriprole

Formula


C18H10Cl2F5N5S

CAS


394730-71-3

IUPAC name


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

SMILES


c1ccnc(c1)CNc1c(c(C#N)nn1c1c(cc(cc1Cl)C(F)(F)F)Cl)SC(F)F

INCHI


InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2

Physicochemical Properties

Molecular weight:

494.269

Molar refractivity:

54.871

Num. bonds:

33

Num. double bonds:

0

Num. triple bonds:

1

Num. heavy atoms:

31

Num. nitrogen atom:

5

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

5

Num. H-bond donors:

3

Complexity of system:

159.13

Lipophilicity

ALogP:

2.9

MLogP:

2.01

XLogP:

5.589

Water Solubility

CLogS:

-7.371

Geometric

PPSA-1:

303.294

PNSA-1:

425.581

RPCS:

0

RNCS:

0.02

THSA:

648.339

TPSA:

80.536

RHSA:

0.89

RPSA:

0.11

Electrostatic

RPCG:

0.154

RNCG:

0.114

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.212

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

17

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

97.11
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.03

QEI:

0.32

Gau:

3.732