Cas no 876316-68-6 (1-Methyl-5-(thiophen-2-yl)-1H-pyrazole)

1-Methyl-5-(thiophen-2-yl)-1H-pyrazole structure
876316-68-6 structure
Product Name:1-Methyl-5-(thiophen-2-yl)-1H-pyrazole
CAS No:876316-68-6
MF:C8H8N2S
MW:164.227519989014
CID:95160
PubChem ID:16216710
Update Time:2024-10-26

1-Methyl-5-(thiophen-2-yl)-1H-pyrazole Chemical and Physical Properties

Names and Identifiers

    • 1-Methyl-5-(thiophen-2-yl)-1H-pyrazole
    • 1-methyl-5-(2-thienyl)-1H-Pyrazole
    • 1-methyl-5-thiophen-2-ylpyrazole
    • 1-Methyl-5-(2-thienyl)-1H-pyrazole (ACI)
    • DTXSID00584173
    • AKOS015901607
    • SCHEMBL10475743
    • 876316-68-6
    • DA-16802
    • Inchi： 1S/C8H8N2S/c1-10-7(4-5-9-10)8-3-2-6-11-8/h2-6H,1H3
    • InChI Key： YTGTYWLNJQJMIP-UHFFFAOYSA-N
    • SMILES： N1N(C)C(C2=CC=CS2)=CC=1

Computed Properties

  • Exact Mass: 164.04081944g/mol
  • Monoisotopic Mass: 164.04081944g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 140
  • 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: 1.6
  • Topological Polar Surface Area: 46.1?2

1-Methyl-5-(thiophen-2-yl)-1H-pyrazole Pricemore >>

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1-Methyl-5-(thiophen-2-yl)-1H-pyrazole Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Indium trichloride Solvents: Tetrahydrofuran ;  1 h, -78 °C; -78 °C → rt
1.2 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Tetrahydrofuran ;  overnight, reflux
1.3 Solvents: Methanol
Reference
Indium-Mediated Synthesis of Heterobiaryls
Font-Sanchis, Enrique; et al, Journal of Organic Chemistry, 2007, 72(9), 3589-3591

Production Method 2

Reaction Conditions
1.1 Reagents: tert-Butyllithium Solvents: Pentane ,  Tetrahydrofuran ;  rt → -78 °C; 2 h, -78 °C
1.2 Reagents: Indium trichloride Solvents: Tetrahydrofuran ;  1 h, -78 °C; -78 °C → rt
1.3 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Tetrahydrofuran ;  overnight, reflux
1.4 Solvents: Methanol
Reference
Indium-Mediated Synthesis of Heterobiaryls
Font-Sanchis, Enrique; et al, Journal of Organic Chemistry, 2007, 72(9), 3589-3591

Production Method 3

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  24 h, rt
Reference
Novel potent and selective calcium-release-activated calcium (CRAC) channel inhibitors. Synthesis and inhibitory activity of aryl-3-trifluoromethylpyrazoles
Yonetoku, Yasuhiro; et al, Bioorganic & Medicinal Chemistry, 2006, 14(15), 5370-5383

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