Pyrazosulfuron-Ethyl
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Basic Info
| Common Name | Pyrazosulfuron-Ethyl(F06027) |
| 2D Structure | |
| FRCD ID | F06027 |
| CAS Number | 93697-74-6 |
| PubChem CID | 91750 |
| Formula | C14H18N6O7S |
| IUPAC Name | ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate |
| InChI Key | BGNQYGRXEXDAIQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22) |
| Canonical SMILES | CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Isomeric SMILES | CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Synonyms |
UNII-3K2T2626KI
Ethyl 5-(N-((4,6-dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)-1-methyl-1H-pyrazole-4-carboxylate
Pyrazosulfuron-ethyl
93697-74-6
Agreen
Sirius
Pyrazosulfuron ethyl
NC-311
CHEMBL2313155
CHEBI:81752
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Sulfonylurea - Pyrimidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carboximidic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 414.393 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Complexity | 645 |
| Monoisotopic Mass | 414.096 |
| Exact Mass | 414.096 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| 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- | 0.6409 |
| Human Intestinal Absorption | HIA+ | 0.6094 |
| Caco-2 Permeability | Caco2- | 0.6239 |
| P-glycoprotein Substrate | Non-substrate | 0.7902 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8389 |
| Non-inhibitor | 0.9790 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9099 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5564 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5744 |
| CYP450 2D6 Substrate | Non-substrate | 0.8399 |
| CYP450 3A4 Substrate | Non-substrate | 0.6559 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7473 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5115 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6306 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8486 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9093 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9749 |
| Non-inhibitor | 0.8311 | |
| AMES Toxicity | Non AMES toxic | 0.6417 |
| Carcinogens | Non-carcinogens | 0.7277 |
| Fish Toxicity | High FHMT | 0.9848 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8029 |
| Honey Bee Toxicity | Low HBT | 0.8164 |
| Biodegradation | Not ready biodegradable | 0.8756 |
| Acute Oral Toxicity | III | 0.7697 |
| Carcinogenicity (Three-class) | Non-required | 0.6200 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4513 | LogS |
| Caco-2 Permeability | 0.3075 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9493 | LD50, mol/kg |
| Fish Toxicity | 1.6436 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4377 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Rice | India | 0.01mg/kg | |||
| Rice | Korea | 0.05ppm |