IUPAC name
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(fluoromethyl)thio]-5-[(2-pyrazinylmethyl)amino]-1H-pyrazole-3-carbonitrile
SMILES
c1cnc(cn1)CNc1c(c(C#N)nn1c1c(cc(cc1Cl)C(F)(F)F)Cl)SCF
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
pyrafluprole
IUPAC name
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(fluoromethyl)thio]-5-[(2-pyrazinylmethyl)amino]-1H-pyrazole-3-carbonitrile
SMILES
c1cnc(cn1)CNc1c(c(C#N)nn1c1c(cc(cc1Cl)C(F)(F)F)Cl)SCF
INCHI
InChI=1S/C17H10Cl2F4N6S/c18-11-3-9(17(21,22)23)4-12(19)14(11)29-16(15(30-8-20)13(5-24)28-29)27-7-10-6-25-1-2-26-10/h1-4,6,27H,7-8H2
FORMULA
C17H10Cl2F4N6S
Common name
pyrafluprole
IUPAC name
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(fluoromethyl)thio]-5-[(2-pyrazinylmethyl)amino]-1H-pyrazole-3-carbonitrile
Molecular weight
477.266
clogP
4.755
clogS
-7.245
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
104.72
Number of Rings
3
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00236 | pyrazine |
|
c1nccnc1 | 0.0024 |
| FDBF02367 | 2-methylpyrazine |
|
n1ccnc(c1)C | 0.0010 |
| FDBF05053 | 2-(2,6-dichlorophenyl)-1H-pyrazol-2-ium-5-carbonitrile |
|
Clc1cccc(Cl)c1-n1ccc([nH]1)C#N | 0.0014 |
| FDBF05055 | 2-(2,6-dichlorophenyl)-3-(methylamino)-1H-pyrazol-2-ium-5-carbonitrile |
|
CNc1cc([nH]n1-c1c(Cl)cccc1Cl)C#N | 0.0010 |
| FDBF05372 | fluoromethanethiol |
|
SCF | 0.0003 |
| FDBF05373 | pyrazin-2-ylmethanamine |
|
c1ncc(nc1)CN | 0.0003 |
8 ,
1
