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Common name


pyrazophos

Formula


C14H20N3O5PS

CAS


13457-18-6

IUPAC name


ethyl 2-[(diethoxyphosphinothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

SMILES


CCOC(=O)c1cn2c(cc(n2)OP(=S)(OCC)OCC)nc1C

INCHI


InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3

Physicochemical Properties

Molecular weight:

373.364

Molar refractivity:

67.193

Num. bonds:

25

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

3

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

7

Num. H-bond donors:

1

Complexity of system:

73.1

Lipophilicity

ALogP:

1.8

MLogP:

1.9

XLogP:

3.475

Water Solubility

CLogS:

-3.25

Geometric

PPSA-1:

650.891

PNSA-1:

254.751

RPCS:

0.314

RNCS:

2.452

THSA:

776.934

TPSA:

128.707

RHSA:

0.858

RPSA:

0.142

Electrostatic

RPCG:

0.13

RNCG:

0.139

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.36

Photostability

Num. arom. bonds:

10

Num. arom. atoms:

9

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

128.98
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.878

QEI:

0.338

Gau:

3.809