Fenpyrazamine
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Basic Info
Common Name | Fenpyrazamine(F06275) |
2D Structure | |
FRCD ID | F06275 |
CAS Number | 473798-59-3 |
PubChem CID | 11493665 |
Formula | C17H21N3O2S |
IUPAC Name | S-prop-2-enyl 5-amino-4-(2-methylphenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate |
InChI Key | UTOHZQYBSYOOGC-UHFFFAOYSA-N |
InChI | InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 |
Canonical SMILES | CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N |
Isomeric SMILES | CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N |
Synonyms | S-allyl 5-amino-2,3-dihydro-2-isopropyl-3-oxo-4-(o-tolyl)pyrazole-1-carbothioate Fenpyrazamine UNII-2N3SPH9RQG 2N3SPH9RQG 473798-59-3 S-2-propen-1-yl 5-amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-1H-pyrazole-1-carbothioate Fenpyrazamine [ISO] Botrycide SCHEMBL68482 DTXSID2074742 |
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 | Phenylpyrazoles |
Alternative Parents | |
Molecular Framework | Aromatic heteromonocyclic compounds |
Substituents | Phenylpyrazole - Toluene - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Vinylogous amide - Heteroaromatic compound - Allyl sulfur compound - Carbonic acid derivative - Lactam - Azacycle - Sulfenyl compound - Amine - Organic oxide - Organopnictogen compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 331.434 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 5 |
Complexity | 530 |
Monoisotopic Mass | 331.135 |
Exact Mass | 331.135 |
XLogP | 3.8 |
Formal Charge | 0 |
Heavy Atom Count | 23 |
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+ | 0.9767 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.5142 |
P-glycoprotein Substrate | Non-substrate | 0.8274 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7874 |
Non-inhibitor | 0.8997 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9219 |
Distribution | ||
Subcellular localization | Mitochondria | 0.7683 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7671 |
CYP450 2D6 Substrate | Non-substrate | 0.8016 |
CYP450 3A4 Substrate | Non-substrate | 0.5000 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7705 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.6718 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9554 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7812 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8628 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7233 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9590 |
Non-inhibitor | 0.8241 | |
AMES Toxicity | Non AMES toxic | 0.6173 |
Carcinogens | Non-carcinogens | 0.8255 |
Fish Toxicity | High FHMT | 0.9997 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9514 |
Honey Bee Toxicity | Low HBT | 0.7816 |
Biodegradation | Not ready biodegradable | 0.9931 |
Acute Oral Toxicity | III | 0.6384 |
Carcinogenicity (Three-class) | Non-required | 0.4480 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.0109 | LogS |
Caco-2 Permeability | 1.2705 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.5192 | LD50, mol/kg |
Fish Toxicity | 1.4596 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.5233 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 24/11/2016 | |
Dewberries (Boysenberries, Loganberries, Olallieberries, Salmonberries, Tayberries, Thimbleberries, Youngberries, Other species and hybrids of genus Rubus, not elsewhere mentioned,) | 0153020 | European Union | 5 | 24/11/2016 | |
Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 4 | 24/11/2016 | |
Cassava roots/manioc (Blue taros/blue tannias, Canna, Chayotes/christophines roots, Dasheen taros, Eddoe taros, Konjac roots, Tannias/arrowleaf elephant ears/tajer,) | 0212010 | European Union | 0.01* | 24/11/2016 | |
Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 24/11/2016 | |
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* | 24/11/2016 | |
Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.01* | 24/11/2016 | |
Beans (without pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap bean... | 0260020 | European Union | 0.01* | 24/11/2016 | |
Maize/corn (Indian corn/flint corn,) | 0500030 | European Union | 0.01* | 24/11/2016 | |
Common millet/proso millet (Black fonio, Canary grass, Finger millet/African millet/koracan, Foxtail millet, Job's tears, Little millet, Pearl millet, Teff/tef, White fonio,) | 0500040 | European Union | 0.01* | 24/11/2016 | |
Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.01* | 24/11/2016 | |
Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.01* | 24/11/2016 | |
Allspice/pimento | 0820010 | European Union | 0.01* | 24/11/2016 | |
Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.01* | 24/11/2016 | |
(f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.01* | 24/11/2016 | |
Kidney | 1016040 | European Union | 0.01* | 24/11/2016 | |
(g) other farmed terrestrial animals (Alpaca, Bactrian camel, Capybara, Cottontail/American rabbit, Dromedary, Eland, Elk/moose, Emu, Fallow deer, Guinea pig, Hare (farmed), Llama, Nandu/greater rh... | 1017000 | European Union | 0.01* | 24/11/2016 | |
Citrus fruits | 0110000 | European Union | 0.01* | 24/11/2016 | |
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 24/11/2016 | |
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 24/11/2016 |