Cas no 78208-72-7 (ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate)

Ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate is a pyrazole derivative with a molecular formula of C9H14N2O2. This compound features a carboxylate ester group at the 5-position and an isopropyl substituent at the 3-position of the pyrazole ring, contributing to its utility as an intermediate in organic synthesis. Its structural properties make it suitable for applications in pharmaceuticals, agrochemicals, and coordination chemistry. The ester functionality allows for further derivatization, while the pyrazole core offers potential for heterocyclic scaffold development. The compound is typically characterized by moderate stability and solubility in common organic solvents, facilitating its use in various synthetic pathways. Proper handling and storage under inert conditions are recommended to maintain integrity.
ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate structure
78208-72-7 structure
Product Name:ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate
CAS No:78208-72-7
MF:C9H14N2O2
MW:182.219662189484
MDL:MFCD08533270
CID:90733
PubChem ID:6422484
Update Time:2025-05-21

ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 3-isopropyl-1H-pyrazole-5-carboxylate
    • Ethyl 5-isopropylpyrazole-3-carboxylate
    • ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
    • Ethyl 5-isopropyl-1H-pyrazole-3-carboxylate
    • ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate
    • Ethyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate
    • 1H-Pyrazole-3-carboxylic acid, 5-(1-methylethyl)-, ethyl ester
    • ILTUMWMASHHTOQ-UHFFFAOYSA-N
    • 5-Isopropyl-1H-pyrazole-3-carboxylic acid ethyl ester
    • 5-Isopropyl-2H-pyrazole-3-ca
    • MFCD08533270
    • P10256
    • SB12602
    • CS-0043025
    • AKOS015843453
    • A844393
    • AKOS000136428
    • 5-Isopropyl-2H-pyrazole-3-carboxylic acid, ethyl ester
    • ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate;1H-Pyrazole-3-carboxylic acid, 5-(1-Methylethyl)-, ethyl ester
    • 78208-72-7
    • EN300-244547
    • SCHEMBL2029572
    • AS-19723
    • Ethyl 3-isopropyl-1H-pyrazole-5-carboxylate,
    • AMY4110
    • DTXSID00423659
    • 2-Ethoxy-1-[2-(1-triphenylmethyltetrazol-5-yl)-biphenyl-4-yl-methyl]benzimidazole-7-carboxylicacidcyclohexyl-1-chloroethylcarbonate
    • A846603
    • J-521141
    • Z364010156
    • VU0649839-1
    • FT-0685054
    • SY031537
    • 5-Isopropyl-1H-pyrazol-3-carboxylic acid ethyl ester
    • ETHYL 5-ISOPROPYLPYRAZOLE-3-CARBOXYLATE, 97
    • F9995-1848
    • 5-propan-2-yl-1H-pyrazole-3-carboxylic acid ethyl ester
    • BBL029923
    • STL221346
    • AK-105/40694049
    • MDL: MFCD08533270
    • Inchi: 1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11)
    • InChI Key: ILTUMWMASHHTOQ-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C=C(C(C)C)NN=1)=O

Computed Properties

  • Exact Mass: 182.10600
  • Monoisotopic Mass: 182.106
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 183
  • 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: 1.9
  • Topological Polar Surface Area: 55
  • Surface Charge: 0
  • Tautomer Count: 4

Experimental Properties

  • Color/Form: Solids
  • Density: 1.101
  • Melting Point: 61-63 oC
  • Boiling Point: 313°C at 760 mmHg
  • Flash Point: 143.1°C
  • Refractive Index: 1.508
  • PSA: 54.98000
  • LogP: 1.70980
  • Solubility: Not determined

ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate Customs Data

  • HS CODE:2933199090
  • Customs Data:

    China Customs Code:

    2933199090

    Overview:

    2933199090. Other structurally non fused pyrazole ring compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate Pricemore >>

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ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate Production Method

Additional information on ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate

Ethyl 3-(Propan-2-Yl)-1H-Pyrazole-5-Carboxylate: A Comprehensive Overview

Ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate, identified by the CAS number 78208-72-7, is a compound of significant interest in the fields of organic chemistry and materials science. This compound belongs to the class of pyrazole derivatives, which have been extensively studied due to their versatile applications in pharmaceuticals, agrochemicals, and advanced materials. The structure of ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate features a pyrazole ring substituted with an ethoxycarbonyl group at the 5-position and an isopropyl group at the 3-position, making it a valuable molecule for further functionalization and exploration.

Recent advancements in synthetic chemistry have enabled the efficient synthesis of ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate through various methodologies. One notable approach involves the use of microwave-assisted synthesis, which has been shown to significantly reduce reaction times while maintaining high yields. This method leverages the unique properties of microwave irradiation to accelerate bond formation, particularly in the construction of heterocyclic compounds like pyrazoles. The ability to synthesize this compound efficiently has opened new avenues for its application in drug discovery and material science.

The electronic properties of ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate have been a focal point of recent research efforts. Computational studies using density functional theory (DFT) have revealed that the compound exhibits favorable electronic characteristics, such as moderate electron-donating ability and stability under various environmental conditions. These properties make it a promising candidate for use in organic electronics, particularly in the development of semiconducting materials for flexible electronics and optoelectronic devices.

In addition to its electronic properties, ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate has demonstrated potential in biological systems. Preclinical studies have shown that this compound exhibits moderate antifungal activity, suggesting its potential application as a component in agricultural chemicals or as a lead compound for developing new antifungal agents. Furthermore, its ability to interact with specific biological targets has been explored through molecular docking studies, which have provided insights into its potential mechanisms of action.

The environmental impact of ethyl 3-(propan-2-Yl)-1H-Pyrazole-Carboxylation has also been evaluated in recent studies. Research indicates that the compound undergoes biodegradation under aerobic conditions, with a half-life of approximately 14 days in aqueous environments. This suggests that it has a relatively low environmental persistence and can be safely integrated into products intended for agricultural or industrial use.

From an industrial perspective, ethyl 3-(propan-Yl)-1H-Pyrazol-Carboxylation is increasingly being considered for large-scale production due to its versatility and scalability. The development of cost-effective synthesis routes and the optimization of reaction conditions have made it feasible to produce this compound on an industrial scale. Its compatibility with existing manufacturing processes further enhances its appeal as a valuable intermediate in chemical synthesis.

In conclusion, ethyl 3-(propan-Yl)-1H-Pyrazol-Carboxylation (CAS No 78208–72–7) stands out as a multifaceted compound with applications spanning various domains. Its unique chemical structure, coupled with advancements in synthetic methods and computational modeling, positions it as a key player in both academic research and industrial applications. As ongoing studies continue to uncover new aspects of its properties and potential uses, this compound is poised to make significant contributions to the fields of chemistry and materials science.

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