4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

Base Information

• Chemical Name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
• CAS No.: 52708-32-4
• Molecular Formula: C11H13 N3
• Molecular Weight: 187.244
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80351941
• Nikkaji Number: J3.581.579A
• Wikidata: Q82128787
• Mol file: 52708-32-4.mol

Synonyms:4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline;52708-32-4;4-(3,5-dimethylpyrazol-1-yl)aniline;4-(3,5-Dimethyl-1-pyrazolyl)aniline;MFCD00661746;Maybridge3_006503;4-(3,5-Dimethyl-pyrazol-1-yl)-phenylamine;[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]amine;SCHEMBL1353576;DTXSID80351941;BKLODFMZXGBJAE-UHFFFAOYSA-N;HMS1449H13;AC6298;CCG-46048;STK347852;AKOS000111849;AC-7282;AS-9770;SDCCGMLS-0066245.P001;IDI1_017890;SY005469;4-(3,5-DIMethylpyRAZOL-1-YL)phenylamine;BB 0218251;FT-0616574;EN300-28256;A870927;SR-01000635774-1;4-(3,5-Dimethyl-1H-pyrazol-1-yl)aniline, AldrichCPR;F0001-1359;YW9

Chemical Property of 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

Chemical Property:

• Vapor Pressure: 9.98E-05mmHg at 25°C
• Melting Point: 78℃
• Boiling Point: 338.2°Cat760mmHg
• Flash Point: 158.3°C
• PSA: 43.84000
• Density: 1.14g/cm³
• LogP: 2.65250
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 187.110947427
• Heavy Atom Count: 14
• Complexity: 187

Purity/Quality:

98%min ^*data from raw suppliers

4-(3,5-Dimethyl-1h-pyrazol-1-yl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=CC=C(C=C2)N)C

Technology Process of 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

There total 5 articles about 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

3,5-dimethyl-1-(4-nitrophenyl)pyrazole (13788-94-8) → 3,5-dimethyl-1-(4'-aminophenyl)-1H-pyrazole (52708-32-4)

Guidance literature:

With palladium 10% on activated carbon; cyclohexene; In ethanol; at 170 ℃; for 0.0666667h; Sealed tube; Microwave irradiation;

DOI:10.1021/acs.joc.6b02242

Reference yield: 86.0%

→ 3,5-dimethyl-1-(4'-aminophenyl)-1H-pyrazole (52708-32-4)

Guidance literature:

With C₃₀H₄₄Cl₃CrN₂O; magnesium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In tetrahydrofuran; at 60 ℃; for 24h;

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 3,5-dimethyl-1-(4'-aminophenyl)-1H-pyrazole (52708-32-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 0.03 h / 160 °C / Sealed tube

2: cyclohexene; palladium 10% on activated carbon / ethanol / 0.07 h / 170 °C / Sealed tube; Microwave irradiation

With palladium 10% on activated carbon; cyclohexene; In ethanol;

DOI:10.1021/acs.joc.6b02242

upstream raw materials:

3,5-dimethyl-1-(4-nitrophenyl)pyrazole

acetylacetone

4-nitrophenylhydrazine hydrochloride

4-nitrophenylhydrazone

Refernces

• 1、 -. "Novel 1-phenyl-1H-pyrazole derivatives and use thereof". Paragraph 0220; 0221; 0225-0227. . Retrieved 2021/07/27.
• 2、 Chaudhry, Faryal,Shahid, Wardah,al-Rashida, Mariya,Ashraf, Muhammad,Ali Munawar, Munawar,Ain Khan, Misbahul. "Synthesis of imidazole-pyrazole conjugates bearing aryl spacer and exploring their enzyme inhibition potentials". . . Retrieved 2021/02/16.