Pyrasulfotole
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Basic Info
| Common Name | Pyrasulfotole(F05745) |
| 2D Structure | |
| FRCD ID | F05745 |
| CAS Number | 365400-11-9 |
| PubChem CID | 11693711 |
| Formula | C14H13F3N2O4S |
| IUPAC Name | 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one |
| InChI Key | CZRVDACSCJKRFL-UHFFFAOYSA-N |
| 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/h4-6,18H,1-3H3 |
| Canonical SMILES | CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C |
| Isomeric SMILES | CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C |
| Synonyms |
M31E7U368M
ACM365400119
Pyrasulfotole
UNII-M31E7U368M
365400-11-9
Pyrasulfotole [ISO]
HSDB 7879
SCHEMBL119221
DTXSID2044343
AKOS027325248
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoylpyrazoles |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoylpyrazole - Aryl-phenylketone - Trifluoromethylbenzene - Benzenesulfonyl group - Aryl ketone - Pyrazolinone - Azole - Pyrazole - Sulfone - Sulfonyl - Vinylogous amide - Heteroaromatic compound - Ketone - Lactam - Azacycle - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 362.323 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Complexity | 694 |
| Monoisotopic Mass | 362.055 |
| Exact Mass | 362.055 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8612 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.5058 |
| P-glycoprotein Substrate | Non-substrate | 0.9178 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9154 |
| Non-inhibitor | 0.9415 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9138 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6054 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5973 |
| CYP450 2D6 Substrate | Non-substrate | 0.8062 |
| CYP450 3A4 Substrate | Non-substrate | 0.5394 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7612 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5603 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9246 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5720 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5396 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8159 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9917 |
| Non-inhibitor | 0.8878 | |
| AMES Toxicity | Non AMES toxic | 0.6885 |
| Carcinogens | Non-carcinogens | 0.5257 |
| Fish Toxicity | High FHMT | 0.9571 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7522 |
| Honey Bee Toxicity | Low HBT | 0.7953 |
| Biodegradation | Not ready biodegradable | 0.9104 |
| Acute Oral Toxicity | III | 0.5153 |
| Carcinogenicity (Three-class) | Non-required | 0.6377 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0239 | LogS |
| Caco-2 Permeability | 0.9606 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3559 | LD50, mol/kg |
| Fish Toxicity | 1.7746 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4550 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Watermelons | 0233030 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0233990 | European Union | 0.01* | 01/09/2008 | |
| (d) sweet corn (Baby corn,) | 0234000 | European Union | 0.01* | 01/09/2008 | |
| (e) other fruiting vegetables | 0239000 | European Union | 0.01* | 01/09/2008 | |
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.01* | 01/09/2008 | |
| (a) flowering brassica | 0241000 | European Union | 0.01* | 01/09/2008 | |
| Broccoli (Calabrese, Chinese broccoli/kai-lan, Choi sum/tsoi sam, Rapini/broccoletti/broccoli raab,) | 0241010 | European Union | 0.01* | 01/09/2008 | |
| Cauliflowers (Romanesco cauliflowers/Romanesco broccoli,) | 0241020 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0241990 | European Union | 0.01* | 01/09/2008 | |
| (b) head brassica | 0242000 | European Union | 0.01* | 01/09/2008 | |
| Brussels sprouts (Flower sprouts,) | 0242010 | European Union | 0.01* | 01/09/2008 | |
| Head cabbages (Pointed head cabbages, Red cabbages, Savoy cabbages, White cabbage,) | 0242020 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0242990 | European Union | 0.01* | 01/09/2008 | |
| (c) leafy brassica | 0243000 | European Union | 0.01* | 01/09/2008 | |
| Kales (Borecoles/collards greens/curly kales, Cow cabbages/stem kales, Cow cabbages/Jersey kales, Kohlrabies leaves (6), Rape kales/Siberian kales, Portuguese kales/tronchuda kales/Portuguese cabba... | 0243020 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0243990 | European Union | 0.01* | 01/09/2008 | |
| (d) kohlrabies | 0244000 | European Union | 0.01* | 01/09/2008 | |
| Leaf vegetables, herbs and edible flowers | 0250000 | European Union | 0.01* | 01/09/2008 | |
| (a) lettuces and salad plants | 0251000 | European Union | 0.01* | 01/09/2008 | |
| Lamb's lettuces/corn salads (Italian corn salads,) | 0251010 | European Union | 0.01* | 01/09/2008 |