IUPAC name
[3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
SMILES
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(C)c1O
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
topramezone
IUPAC name
[3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
SMILES
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(C)c1O
INCHI
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
FORMULA
C16H17N3O5S
Common name
topramezone
IUPAC name
[3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone
Molecular weight
363.388
clogP
2.120
clogS
-3.489
HBond Acceptor
7
HBond Donor
1
Total Polar Surface Area
110.85
Number of Rings
3
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF04544 | 1,2-oxazolidine |
|
C1CCON1 | 0.0017 |
| FDBF06501 | 2-methyl-4H-pyrazol-3-one |
|
C1C(=O)N(N=C1)C | 0.0010 |
| FDBF06602 | 2-methylbenzaldehyde |
|
c1(c(cccc1)C)C=O | 0.0017 |
| FDBF06603 | 1-methyl-3-methylsulfonylbenzene |
|
S(=O)(=O)(C)c1cc(ccc1)C | 0.0007 |
| FDBF06609 | 2-methyl-4-methylsulfonylbenzaldehyde |
|
S(=O)(=O)(C)c1cc(c(cc1)C=O)C | 0.0007 |
| FDBF06625 | (4R)-1-methyl-5-oxo-4H-pyrazole-4-carbaldehyde |
|
[C@H]1(C(=O)N(N=C1)C)C=O | 0.0003 |
| FDBF06626 | (4R)-2-methyl-4-(2-methylbenzoyl)-4H-pyrazol-3-one |
|
[C@H]1(C(=O)N(N=C1)C)C(=O)c1c(C)cccc1 | 0.0003 |
9 ,
1
