Cas no 1015868-48-0 (3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid)

3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid structure
1015868-48-0 structure
Product Name:3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid
CAS No:1015868-48-0
MF:C11H9ClN2O2
MW:236.654361486435
MDL:MFCD08446011
CID:1078247
PubChem ID:13370516
Update Time:2025-04-20

3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 5-(4-Chloro-phenyl)-2-methyl-2H-pyrazole-3-carboxylic acid
    • 3-(4-CHLOROPHENYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
    • 5-(4-chlorophenyl)-2-methylpyrazole-3-carboxylic acid
    • 3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylic acid
    • 3-(4-Chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR
    • N-METHYL-3-(4-CHLORPHENYL)PYRAZOLE-5-CARBOXYLIC ACID
    • STK392521
    • SBB018251
    • BBL012441
    • 7396AC
    • 3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid
    • A908440
    • Y11119
    • F1967-0163
    • CS-0038337
    • DS-18848
    • EN300-111078
    • DTXSID40538534
    • SCHEMBL2565586
    • 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylicacid
    • AKOS000271903
    • ALBB-031432
    • MFCD08446011
    • 1015868-48-0
    • DB-104998
    • MDL： MFCD08446011
    • Inchi： 1S/C11H9ClN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
    • InChI Key： JNOADCITUCNMIN-UHFFFAOYSA-N
    • SMILES： ClC1C=CC(=CC=1)C1C=C(C(=O)O)N(C)N=1

Computed Properties

  • Exact Mass: 236.0352552g/mol
  • Monoisotopic Mass: 236.0352552g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 267
  • 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: 2.4

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 443.7±35.0 °C at 760 mmHg
  • Flash Point: 222.1±25.9 °C
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid Security Information

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3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Potassium tert-butoxide Solvents: Benzene ;  rt; 8 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  rt
1.3 Solvents: Ethanol ;  2 h, reflux; overnight, rt
1.4 Reagents: Sodium hydroxide Solvents: Ethanol ,  Water ;  3 h, reflux
1.5 Reagents: Hydrochloric acid Solvents: Water ;  pH 3
Reference
Preparation of triazolopyrazines as novel NK-3 receptor selective antagonists, pharmaceutical composition and methods for use in NK-3 receptors mediated disorders
, United States, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium tert-butoxide Solvents: Benzene ;  rt; 8 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water
1.3 Solvents: Ethanol ;  2 h, reflux; overnight, rt
1.4 Reagents: Sodium hydroxide Solvents: Ethanol ,  Water ;  3 h, reflux
1.5 Reagents: Hydrochloric acid Solvents: Water ;  pH 3
Reference
Preparation of [1,2,4]triazolo[4,3-a]pyrazine compounds as selective NK-3 receptor antagonists, pharmaceutical compositions containing same, and their methods of use
, World Intellectual Property Organization, , ,

3-(4-chlorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid Raw materials

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