Cas no 6647-98-9 (4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid)

4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid is a heterocyclic compound featuring a pyrazole core substituted with an iodine atom at the 4-position and a carboxylic acid group at the 3-position. The 1-methyl group enhances stability and influences reactivity, making it a valuable intermediate in organic synthesis and medicinal chemistry. The iodine substituent offers versatility for further functionalization via cross-coupling reactions, such as Suzuki or Sonogashira couplings. Its carboxylic acid group allows for derivatization into esters, amides, or other derivatives, broadening its utility in drug discovery and material science. This compound is particularly useful in constructing complex molecules due to its well-defined reactivity and structural modularity.
4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid structure
6647-98-9 structure
Product Name:4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid
CAS No:6647-98-9
MF:C5H5IN2O2
MW:252.009873151779
MDL:MFCD00465278
CID:1037463
PubChem ID:619777
Update Time:2025-05-22

4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid
    • 4-iodo-1-methylpyrazole-3-carboxylic acid
    • 1H-Pyrazole-3-carboxylic acid, 4-iodo-1-methyl-
    • TimTec1_000701
    • iodo-N-methylpyrazolecarboxylic
    • A3280/0139561
    • UQPXGRAYQOWZOD-UHFFFAOYSA-N
    • HMS1535P19
    • SBB000912
    • 0214AC
    • STK315887
    • ST007564
    • AK109851
    • BB 0260759
    • R3230
    • Pyrazo
    • EN300-83465
    • DTXSID60347286
    • MFCD00465278
    • RS-0311
    • AMY38626
    • Pyrazole-3-carboxylic acid, 4-iodo-1-methyl-
    • 4-Iodo-1-methyl-1H-pyrazole-3-carboxylicacid
    • AKOS000304122
    • CS-0041434
    • 4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid #
    • 4-Iodo-1-methyl-pyrazole-3-carboxylic acid
    • 6647-98-9
    • SCHEMBL3143402
    • Z275170054
    • SY079900
    • DB-349391
    • BBL039420
    • ALBB-004722
    • AG-690/36543060
    • DTXCID90298358
    • MDL： MFCD00465278
    • Inchi： 1S/C5H5IN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
    • InChI Key： UQPXGRAYQOWZOD-UHFFFAOYSA-N
    • SMILES： IC1=CN(C)N=C1C(=O)O

Computed Properties

  • Exact Mass: 251.93957g/mol
  • Monoisotopic Mass: 251.93957g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 153
  • 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
  • Topological Polar Surface Area: 55.1
  • XLogP3: 0.7

Experimental Properties

  • Density: 2.3±0.1 g/cm3
  • Boiling Point: 362.3±27.0 °C at 760 mmHg
  • Flash Point: 172.9±23.7 °C
  • Vapor Pressure: 0.0±0.9 mmHg at 25°C

4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid Security Information

4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid Pricemore >>

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