Physicochemical Properties
| Molecular Formula | C16H20F3N3OS |
| Molecular Weight | 359.4112 |
| Exact Mass | 359.127 |
| Elemental Analysis | C, 53.47; H, 5.61; F, 15.86; N, 11.69; O, 4.45; S, 8.92 |
| CAS # | 183675-82-3 |
| PubChem CID | 11388558 |
| Appearance | Solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 381.3±42.0 °C at 760 mmHg |
| Melting Point | 103-105ºC |
| Flash Point | 184.4±27.9 °C |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.561 |
| LogP | 3.86 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 24 |
| Complexity | 447 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C1=CN(C)N=C1C(F)(F)F)NC2=C(C(C)CC(C)C)SC=C2 |
| InChi Key | PFFIDZXUXFLSSR-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) |
| Chemical Name | 1-Methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide |
| Synonyms | Penthiopyrad; DPX-LEM 17; Gaia; MTF 753 |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1].Haptens, bioconjugates, and antibodies for penthiopyrad immunosensing. Analyst. 2014 Nov 7;139(21):5358-61. [2].Effects of penthiopyrad on the development and behaviour of zebrafish in early-life stages. Chemosphere. 2019 Jan;214:184-194 |
| Additional Infomation | 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~278.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.79 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (5.79 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7823 mL | 13.9117 mL | 27.8234 mL | |
| 5 mM | 0.5565 mL | 2.7823 mL | 5.5647 mL | |
| 10 mM | 0.2782 mL | 1.3912 mL | 2.7823 mL |