Cas no 101001-62-1 (1-Isopropyl-1H-pyrrole-2-carbonitrile)

1-Isopropyl-1H-pyrrole-2-carbonitrile is a heterocyclic organic compound featuring a pyrrole ring substituted with an isopropyl group at the 1-position and a nitrile functional group at the 2-position. This structure makes it a valuable intermediate in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty chemicals. The nitrile group offers reactivity for further functionalization, while the isopropyl substituent enhances steric and electronic properties, influencing selectivity in reactions. Its stability under standard conditions and compatibility with various reaction conditions make it a practical choice for researchers in medicinal and synthetic chemistry. The compound is typically handled under inert conditions to preserve its integrity.
1-Isopropyl-1H-pyrrole-2-carbonitrile structure
101001-62-1 structure
Product Name:1-Isopropyl-1H-pyrrole-2-carbonitrile
CAS No:101001-62-1
MF:C8H10N2
MW:134.178401470184
MDL:MFCD18447683
CID:124425
PubChem ID:13589308
Update Time:2025-06-14

1-Isopropyl-1H-pyrrole-2-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 1-Isopropyl-1H-pyrrole-2-carbonitrile
    • 1H-Pyrrole-2-carbonitrile,1-(1-methylethyl)-
    • 1H-Pyrrole-2-carbonitrile,1-(1-methylethyl)-(9CI)
    • BEA00162
    • SB63633
    • BS-37340
    • 1-propan-2-ylpyrrole-2-carbonitrile
    • AKOS006315861
    • 1-(propan-2-yl)-1H-pyrrole-2-carbonitrile
    • MFCD18447683
    • CS-0117621
    • SCHEMBL10504325
    • 101001-62-1
    • MDL: MFCD18447683
    • Inchi: 1S/C8H10N2/c1-7(2)10-5-3-4-8(10)6-9/h3-5,7H,1-2H3
    • InChI Key: KNUDXOAAJPLEGC-UHFFFAOYSA-N
    • SMILES: N1(C=CC=C1C#N)C(C)C

Computed Properties

  • Exact Mass: 134.0845
  • Monoisotopic Mass: 134.084398327g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 154
  • 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: 1.4
  • Topological Polar Surface Area: 28.7?2

Experimental Properties

  • PSA: 28.72

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Additional information on 1-Isopropyl-1H-pyrrole-2-carbonitrile

Comprehensive Overview of 1-Isopropyl-1H-pyrrole-2-carbonitrile (CAS No. 101001-62-1): Properties, Applications, and Industry Insights

1-Isopropyl-1H-pyrrole-2-carbonitrile (CAS No. 101001-62-1) is a specialized organic compound belonging to the pyrrole derivative family. Its molecular structure features a nitrile group attached to the pyrrole ring, combined with an isopropyl substituent, which enhances its reactivity and utility in synthetic chemistry. This compound has garnered significant attention in pharmaceutical and agrochemical research due to its versatile functional groups and potential as a building block for complex molecules.

In recent years, the demand for heterocyclic compounds like 1-Isopropyl-1H-pyrrole-2-carbonitrile has surged, driven by advancements in drug discovery and material science. Researchers frequently search for "pyrrole derivatives in medicinal chemistry" or "nitrile-containing compounds applications," reflecting the growing interest in its role as a precursor for bioactive molecules. Its stability under mild conditions and compatibility with cross-coupling reactions make it a valuable intermediate for designing small-molecule inhibitors and catalysts.

The synthesis of 1-Isopropyl-1H-pyrrole-2-carbonitrile typically involves palladium-catalyzed cyanation or Vilsmeier-Haack formylation followed by dehydration, methods often queried in academic forums. Its physicochemical properties—such as a molecular weight of 148.20 g/mol and moderate solubility in polar solvents—are critical for formulation scientists optimizing reaction conditions. Industry professionals also explore "scaling up pyrrole nitrile synthesis" to meet commercial needs while maintaining cost-efficiency.

Beyond pharmaceuticals, this compound finds niche applications in organic electronics and polymer additives, aligning with trends toward sustainable materials. Searches like "pyrrole-based conductive polymers" highlight its potential in flexible electronics. However, handling requires standard laboratory precautions, as its nitrile group may pose mild irritancy, a topic addressed in safety-focused queries such as "handling nitriles in the lab."

In conclusion, 1-Isopropyl-1H-pyrrole-2-carbonitrile (CAS No. 101001-62-1) exemplifies the intersection of innovation and practicality in modern chemistry. Its adaptability across industries and relevance to trending topics like "green chemistry alternatives" ensure its continued prominence in scientific discourse and industrial applications.

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