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Common name


fenpyrazamine

Formula


C17H21N3O2S

CAS


473798-59-3

IUPAC name


S-2-propen-1-yl 5-amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-1H-pyrazole-1-carbothioate

SMILES


C=CCSC(=O)n1c(c(c2ccccc2C)c(=O)n1C(C)C)N

INCHI


InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3

Physicochemical Properties

Molecular weight:

331.135

Molar refractivity:

91.02

Num. bonds:

24

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

70.06

Lipophilicity

ALogP:

1.366

MLogP:

2.67

XLogP:

2.888

Water Solubility

CLogS:

-3.138

Geometric

PPSA-1:

492.305

PNSA-1:

217.846

RPCS:

2.823

RNCS:

2.42

THSA:

629.276

TPSA:

80.875

RHSA:

0.886

RPSA:

0.114

Electrostatic

RPCG:

0.161

RNCG:

0.151

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.208

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

85.46
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.186

QEF:

0.494

Gau:

5.65046