IUPAC name
(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
SMILES
Cc1c(C(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F)c(n(C)n1)O
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
pyrasulfotole
IUPAC name
(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
SMILES
Cc1c(C(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F)c(n(C)n1)O
INCHI
InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3
FORMULA
C14H13F3N2O4S
Common name
pyrasulfotole
IUPAC name
(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone
Molecular weight
362.324
clogP
2.262
clogS
-3.772
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
89.26
Number of Rings
2
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00381 | methylsulfonylbenzene |
|
c1(ccccc1)S(=O)(=O)C | 0.0014 |
| FDBF01007 | benzaldehyde |
|
c1(ccccc1)C=O | 0.0086 |
| FDBF05748 | 2,5-dimethyl-4H-pyrazol-3-one |
|
C1(=O)N(N=C(C1)C)C | 0.0014 |
| FDBF05751 | (4R)-1,3-dimethyl-5-oxo-4H-pyrazole-4-carbaldehyde |
|
C(=O)[C@@H]1C(=O)N(N=C1C)C | 0.0014 |
| FDBF06266 | 1-methylsulfonyl-3-(trifluoromethyl)benzene |
|
CS(=O)(=O)c1cccc(c1)C(F)(F)F | 0.0007 |
| FDBF06267 | 2-methylsulfonylbenzaldehyde |
|
CS(=O)(=O)c1c(cccc1)C=O | 0.0007 |
| FDBF06270 | 2-methylsulfonyl-4-(trifluoromethyl)benzaldehyde |
|
CS(=O)(=O)c1c(ccc(c1)C(F)(F)F)C=O | 0.0007 |
| FDBF06462 | (4R)-4-benzoyl-2,5-dimethyl-4H-pyrazol-3-one |
|
C(=O)([C@H]1C(=NN(C1=O)C)C)c1ccccc1 | 0.0003 |
13 ,
2
