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Common name


pyrolan

Formula


C13H15N3O2

CAS


87-47-8

IUPAC name


3-methyl-1-phenyl-1H-pyrazol-5-yl N,N-dimethylcarbamate

SMILES


CC1=NN(C(=C1)OC(=O)N(C)C)C2=CC=CC=C2

INCHI


InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3

Physicochemical Properties

Molecular weight:

245.277

Molar refractivity:

49.366

Num. bonds:

12

Num. double bonds:

2

Num. triple bonds:

1

Num. heavy atoms:

13

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

12.06

Lipophilicity

ALogP:

0.735

MLogP:

1.57

XLogP:

0.635

Water Solubility

CLogS:

-2.212

Geometric

PPSA-1:

411.181

PNSA-1:

271.072

RPCS:

2.877

RNCS:

14.275

THSA:

572.478

TPSA:

109.776

RHSA:

0.839

RPSA:

0.161

Electrostatic

RPCG:

0.313

RNCG:

0.228

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.5

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

87.75
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.929

QEI:

0.719

Gau:

5.708