Pyrazolynate
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Basic Info
| Common Name | Pyrazolynate(F06166) |
| 2D Structure | |
| FRCD ID | F06166 |
| CAS Number | 58011-68-0 |
| PubChem CID | 42619 |
| Formula | C19H16Cl2N2O4S |
| IUPAC Name | [4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl] 4-methylbenzenesulfonate |
| InChI Key | ASRAWSBMDXVNLX-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3 |
| Canonical SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl |
| Synonyms |
Pyrazolynate [ISO]
4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate
Pyrazolynate
PYRAZOLATE
58011-68-0
SW-751
BRN 0860937
UNII-W6095Q94N6
W6095Q94N6
1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate
|
| 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 - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1,3-dichlorobenzene - Aryl ketone - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organosulfonic acid ester - Azole - Heteroaromatic compound - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Vinylogous halide - Ketone - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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 | 439.307 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 663 |
| Monoisotopic Mass | 438.021 |
| Exact Mass | 438.021 |
| XLogP | 3.8 |
| 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+ | 0.7918 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8934 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7736 |
| Non-inhibitor | 0.7492 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8388 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4009 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6178 |
| CYP450 2D6 Substrate | Non-substrate | 0.7991 |
| CYP450 3A4 Substrate | Substrate | 0.5384 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6513 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6231 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6937 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7349 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6548 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9741 |
| Non-inhibitor | 0.7952 | |
| AMES Toxicity | Non AMES toxic | 0.7001 |
| Carcinogens | Carcinogens | 0.7503 |
| Fish Toxicity | High FHMT | 0.9967 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8703 |
| Honey Bee Toxicity | Low HBT | 0.6788 |
| Biodegradation | Not ready biodegradable | 0.6227 |
| Acute Oral Toxicity | IV | 0.6106 |
| Carcinogenicity (Three-class) | Non-required | 0.5602 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8789 | LogS |
| Caco-2 Permeability | 1.0401 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6939 | LD50, mol/kg |
| Fish Toxicity | 1.3667 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6449 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Herbs | Japan | 0.02ppm | |||
| Other Spices | Japan | 0.02ppm | |||
| Hop | Japan | 0.02ppm | |||
| Cacao Beans | Japan | 0.02ppm | |||
| Coffee Beans | Japan | 0.02ppm | |||
| Tea | Japan | 0.02ppm | |||
| Other Nuts | Japan | 0.02ppm | |||
| Walnut | Japan | 0.02ppm | |||
| Almond | Japan | 0.02ppm | |||
| Pecan | Japan | 0.02ppm | |||
| Chestnut | Japan | 0.02ppm | |||
| Ginkgo Nut | Japan | 0.02ppm | |||
| Other Oil Seeds | Japan | 0.02ppm | |||
| Rapeseeds | Japan | 0.02ppm | |||
| Cotton Seeds | Japan | 0.02ppm | |||
| Safflower Seeds | Japan | 0.02ppm | |||
| Sesame Seeds | Japan | 0.02ppm | |||
| Sunflower Seeds | Japan | 0.02ppm | |||
| Other Fruits | Japan | 0.02ppm | |||
| Date | Japan | 0.02ppm |