Cas no 778611-16-8 (3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine)

3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine is a fluorinated pyrazole derivative with potential applications in pharmaceutical and agrochemical research. Its structure features a tert-butyl group at the 3-position and a 4-fluorophenyl substituent at the 1-position, contributing to enhanced steric and electronic properties. The amine functionality at the 5-position allows for further derivatization, making it a versatile intermediate in synthetic chemistry. This compound may exhibit improved metabolic stability and binding affinity in biologically active molecules due to its fluorine substitution. Its well-defined molecular architecture supports its use in the development of targeted inhibitors or ligands, particularly in medicinal chemistry and drug discovery.
3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine structure
778611-16-8 structure
Product Name:3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
CAS No:778611-16-8
MF:C13H16FN3
MW:233.284646034241
MDL:MFCD04115094
CID:553203
PubChem ID:329815796
Update Time:2025-05-25

3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine Chemical and Physical Properties

Names and Identifiers

    • 1H-Pyrazol-5-amine,3-(1,1-dimethylethyl)-1-(4-fluorophenyl)-
    • 3-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
    • 5-tert-butyl-2-(4-fluorophenyl)pyrazol-3-amine
    • 5-tert-butyl-(4-fluorophenyl)-2H-pyrazol-3-yl amine
    • 5-tert-butyl-2-(4-fluorophenyl)-2H-pyrazol-3-ylamine
    • 5-tert-butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-ylamine
    • AC1Q1MCZ
    • AG-H-12091
    • CTK5E5068
    • SureCN274692
    • BYZGQEFEOZXWRO-UHFFFAOYSA-N
    • MFCD04115094
    • 1-benzyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4-piperidine
    • AKOS001045820
    • DTXSID40366177
    • SCHEMBL274692
    • F79974
    • 778611-16-8
    • Z56948593
    • 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine, AldrichCPR
    • SR-01000047746
    • SR-01000047746-1
    • EN300-37032
    • 3-(tert-Butyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine
    • AB19595
    • 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
    • MDL： MFCD04115094
    • Inchi： 1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-9(14)5-7-10/h4-8H,15H2,1-3H3
    • InChI Key： BYZGQEFEOZXWRO-UHFFFAOYSA-N
    • SMILES： FC1C=CC(=CC=1)N1C(=CC(C(C)(C)C)=N1)N

Computed Properties

  • Exact Mass: 233.13300
  • Monoisotopic Mass: 233.13282569g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2
  • Complexity: 256
  • 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: 3.4
  • Topological Polar Surface Area: 43.8?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Melting Point: 98-100 °C
  • Boiling Point: 352.1±37.0 °C at 760 mmHg
  • Flash Point: 166.7±26.5 °C
  • PSA: 43.84000
  • LogP: 3.47230
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine Security Information

  • Symbol: GHS07
  • Signal Word：Warning
  • Hazard Statement： H302
  • Warning Statement： P264+P280+P305+P351+P338+P337+P313
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 22
  • Safety Instruction： H303+H313+H333
  • Hazardous Material Identification： Xn
  • Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine 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%

3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd.
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3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
 778611-16-8
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abcr
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3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine; .
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abcr
AB357908-250 mg
3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine; .
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abcr
AB357908-1 g
3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine; .
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abcr
AB357908-5 g
3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine; .
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3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine Related Literature

Additional information on 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine

Recent Advances in the Study of 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine (CAS: 778611-16-8)

In recent years, the compound 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine (CAS: 778611-16-8) has garnered significant attention in the field of chemical biology and pharmaceutical research. This pyrazole derivative has shown promising potential in various therapeutic applications, particularly in the development of novel kinase inhibitors and anti-inflammatory agents. The unique structural features of this compound, including the tert-butyl group and the fluorophenyl moiety, contribute to its enhanced binding affinity and selectivity towards specific biological targets.

Recent studies have focused on elucidating the molecular mechanisms underlying the biological activity of 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine. A 2023 study published in the Journal of Medicinal Chemistry demonstrated its potent inhibitory effects on a range of protein kinases, including JAK2 and FLT3, which are implicated in various cancers and inflammatory diseases. The compound exhibited IC50 values in the nanomolar range, highlighting its potential as a lead candidate for further drug development.

In addition to its kinase inhibitory properties, 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine has also been investigated for its role in modulating immune responses. A preclinical study conducted by researchers at the University of Cambridge revealed that the compound could significantly reduce the production of pro-inflammatory cytokines such as TNF-α and IL-6 in murine models of rheumatoid arthritis. These findings suggest its potential utility in the treatment of autoimmune disorders.

From a synthetic chemistry perspective, recent advancements have been made in optimizing the production of 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine. A 2024 paper in Organic Process Research & Development outlined a scalable and cost-effective synthetic route, achieving an overall yield of 78% with high purity (>99%). This development is critical for facilitating large-scale production and further pharmacological evaluation.

Despite these promising results, challenges remain in the clinical translation of 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine. Issues such as bioavailability, metabolic stability, and potential off-target effects need to be addressed through comprehensive pharmacokinetic and toxicological studies. Ongoing research is focused on structural modifications to improve these properties while retaining the compound's therapeutic efficacy.

In conclusion, 3-tert-Butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine (CAS: 778611-16-8) represents a promising scaffold for the development of new therapeutic agents. Its dual role as a kinase inhibitor and immunomodulator opens up diverse avenues for drug discovery. Future studies should prioritize translational research to bridge the gap between preclinical findings and clinical applications.

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