Furametpyr
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Basic Info
| Common Name | Furametpyr(F05730) |
| 2D Structure | |
| FRCD ID | F05730 |
| CAS Number | 123572-88-3 |
| PubChem CID | 3083543 |
| Formula | C17H20ClN3O2 |
| IUPAC Name | 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide |
| InChI Key | NRTLIYOWLVMQBO-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22) |
| Canonical SMILES | CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C |
| Isomeric SMILES | CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C |
| Synonyms |
123572-88-3
5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide
Furametpyr
Limber
Furametpyr [ISO:BSI]
1H-Pyrazole-4-carboxamide, 5-chloro-N-(1,3-dihydro-1,1,3-trimethyl-4-isobenzofuranyl)-1,3-dimethyl-
AC1MJ0T1
SCHEMBL18767
DTXSID2057948
CHEBI:83118
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isocoumarans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isocoumaran - Aryl chloride - Aryl halide - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Carboximidic acid - Carboximidic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 333.816 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 473 |
| Monoisotopic Mass | 333.124 |
| Exact Mass | 333.124 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9720 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5264 |
| P-glycoprotein Substrate | Non-substrate | 0.8484 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6921 |
| Inhibitor | 0.6655 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9046 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6625 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8038 |
| CYP450 2D6 Substrate | Non-substrate | 0.8443 |
| CYP450 3A4 Substrate | Substrate | 0.7513 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7547 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5824 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8277 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7010 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8616 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9858 |
| Non-inhibitor | 0.7618 | |
| AMES Toxicity | Non AMES toxic | 0.7146 |
| Carcinogens | Non-carcinogens | 0.6460 |
| Fish Toxicity | High FHMT | 0.9796 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7451 |
| Honey Bee Toxicity | Low HBT | 0.8514 |
| Biodegradation | Not ready biodegradable | 0.9972 |
| Acute Oral Toxicity | III | 0.7882 |
| Carcinogenicity (Three-class) | Non-required | 0.4404 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2483 | LogS |
| Caco-2 Permeability | 1.7119 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7213 | LD50, mol/kg |
| Fish Toxicity | 0.9144 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5914 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Melons | Japan | 0.1ppm | |||
| Orange(Including Navel Orange) | Japan | 0.1ppm | |||
| Lemon | Japan | 0.1ppm | |||
| Citrus Natsudaidai,Whole | Japan | 0.1ppm | |||
| Unshu Orange,Pulp | Japan | 0.1ppm | |||
| Other Vegetables | Japan | 0.1ppm | |||
| Other Mushrooms | Japan | 0.1ppm | |||
| Shiitake Mushroom | Japan | 0.1ppm | |||
| Button Mushroom | Japan | 0.1ppm | |||
| Green Soybeans | Japan | 0.1ppm | |||
| Kidney Beans,Immature(With Pods) | Japan | 0.1ppm | |||
| Peas,Immature(With Pods) | Japan | 0.1ppm | |||
| Ginger | Japan | 0.1ppm | |||
| Okra | Japan | 0.1ppm | |||
| Bamboo Shoots | Japan | 0.1ppm | |||
| Spinach | Japan | 0.1ppm | |||
| Makuwauri Melon | Japan | 0.1ppm | |||
| Welsh(Including Leek) | Japan | 0.1ppm | |||
| Komatsuna(Japanese Mustard Spinach) | Japan | 0.1ppm | |||
| Barley | Japan | 0.1ppm |