Cas no 78842-74-7 (Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate)

Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is a brominated pyrazole derivative with significant utility in pharmaceutical and agrochemical research. Its structure features a carboxylate ester group at the 5-position and a 4-bromophenyl substituent at the 3-position, making it a versatile intermediate for synthesizing heterocyclic compounds. The bromine moiety enhances reactivity for cross-coupling reactions, such as Suzuki or Heck couplings, enabling further functionalization. The ester group offers flexibility for hydrolysis or transesterification, facilitating derivatization. This compound is particularly valuable in medicinal chemistry for developing bioactive molecules due to its pyrazole core, known for its pharmacological properties. High purity and stability under standard conditions ensure reliable performance in synthetic applications.
Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate structure
78842-74-7 structure
Product Name:Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CAS No:78842-74-7
MF:C11H9BrN2O2
MW:281.105361700058
MDL:MFCD07329866
CID:823742
PubChem ID:329815951
Update Time:2025-10-21

Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
    • Methyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylate
    • DTXSID10390525
    • MLS-0056974.0001
    • 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester
    • EN300-237995
    • SR-01000085989
    • MLS000085371
    • MFCD07329866
    • F2130-0127
    • AMY38429
    • methyl3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
    • HMS2186K13
    • 78842-74-7
    • SR-01000085989-1
    • Z96091818
    • BDBM41863
    • CHEMBL1374184
    • cid_3239557
    • Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate, AldrichCPR
    • AKOS001689806
    • SCHEMBL855912
    • MFCD11855859
    • AKOS000112480
    • CHEBI:120999
    • FT-0756712
    • Q27209235
    • SMR000020108
    • Methyl 5-(4-bromophenyl)-1H-pyrazole-3-carboxylate (ACI)
    • DB-075523
    • MDL： MFCD07329866
    • Inchi： 1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
    • InChI Key： IRKMOAWZRZMSCU-UHFFFAOYSA-N
    • SMILES： O=C(C1C=C(C2C=CC(Br)=CC=2)NN=1)OC

Computed Properties

  • Exact Mass: 279.98477
  • Monoisotopic Mass: 279.985
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 254
  • 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: 2.8
  • Topological Polar Surface Area: 55A^2

Experimental Properties

  • Density: 1.6±0.1 g/cm3
  • Boiling Point: 465.8±35.0 °C at 760 mmHg
  • Flash Point: 235.5±25.9 °C
  • PSA: 54.98
  • LogP: 2.62580
  • Vapor Pressure: 0.0±1.2 mmHg at 25°C

Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Security Information

Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Pricemore >>

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Methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: (Trifluoromethyl)benzene ;  < 10 min, reflux
Reference
Intramolecular cyclization of vinyldiazoacetates as a versatile route to substituted pyrazoles
Drikermann, Denis; Kerndl, Valerie; Goerls, Helmar; Vilotijevic, Ivan, ChemRxiv, 2020, 1, 1-9

Production Method 2

Reaction Conditions
1.1 Reagents: Hydrazine hydrate (1:1) Solvents: Ethanol ;  overnight, rt
Reference
Synthesis of novel p-nitrophenoxy acetone 1H-pyrazole derivatives
Meng, Qi; Wang, Shou-wen; Jiang, Yan; Zhou, Chang-qing; Sun, Xiao-qiang, Huaxue Shiji, 2013, 35(8), 759-762

Production Method 3

Reaction Conditions
1.1 Reagents: Hydrazinium chloride ;  16 h, 100 °C
Reference
Synthesis of 2,2,2-trifluoroethyl 1H-pyrazole carboxylates: Insight into the mechanism of trichloromethyl group hydrolysis
Goncalves, Helena A.; Pereira, Bruna A.; Teixeira, Wystan K. O.; Moura, Sidnei; Flores, Darlene C.; et al, Journal of Fluorine Chemistry, 2016, 187, 40-45

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