Cas no 1871780-92-5 (1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile)
1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile is a fluorinated pyrazole derivative with notable applications in pharmaceutical and agrochemical research. Its structure, featuring a difluoroethyl group and a nitrile functionality, enhances reactivity and binding affinity, making it a valuable intermediate in the synthesis of biologically active compounds. The presence of fluorine atoms improves metabolic stability and lipophilicity, which can be advantageous in drug design. This compound is particularly useful in the development of kinase inhibitors and other small-molecule therapeutics. Its well-defined chemical properties and synthetic versatility allow for precise modifications, facilitating structure-activity relationship studies in medicinal chemistry. High purity and consistent quality ensure reliable performance in research applications.
1871780-92-5 structure
Product Name:1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile
CAS No:1871780-92-5
MF:C7H7F2N3
MW:171.147387742996
CID:5737322
PubChem ID:131045751
Update Time:2025-06-19
1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile Chemical and Physical Properties
Names and Identifiers
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- 1871780-92-5
- EN300-1460994
- 1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile
- 1H-Pyrazole-4-carbonitrile, 1-(2,2-difluoroethyl)-3-methyl-
-
- Inchi: 1S/C7H7F2N3/c1-5-6(2-10)3-12(11-5)4-7(8)9/h3,7H,4H2,1H3
- InChI Key: XJVLRKJNQSJRDO-UHFFFAOYSA-N
- SMILES: FC(CN1C=C(C#N)C(C)=N1)F
Computed Properties
- Exact Mass: 171.06080356g/mol
- Monoisotopic Mass: 171.06080356g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 198
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 41.6?2
Experimental Properties
- Density: 1.27±0.1 g/cm3(Predicted)
- Boiling Point: 265.2±40.0 °C(Predicted)
- pka: -1.58±0.10(Predicted)
1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Enamine | EN300-1460994-0.05g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 0.05g |
$660.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-0.1g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 0.1g |
$691.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-0.25g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 0.25g |
$723.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-0.5g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 0.5g |
$754.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-1.0g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 1g |
$785.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-2.5g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 2.5g |
$1539.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-5.0g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 5g |
$2277.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-10.0g |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 10g |
$3376.0 | 2023-06-06 | ||
| Enamine | EN300-1460994-50mg |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 50mg |
$851.0 | 2023-09-29 | ||
| Enamine | EN300-1460994-100mg |
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile |
1871780-92-5 | 100mg |
$892.0 | 2023-09-29 |
1-(2,2-Difluoroethyl)-3-methyl-1H-pyrazole-4-carbonitrile Related Literature
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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