1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid

Base Information

• Chemical Name: 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid
• CAS No.: 100957-85-5
• Molecular Formula: C15H18 N2 O2
• Molecular Weight: 258.32
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20372534
• Wikidata: Q82160298
• ChEMBL ID: CHEMBL4748685
• Mol file: 100957-85-5.mol

Synonyms:100957-85-5;1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID;1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid;2-benzyl-5-tert-butylpyrazole-3-carboxylic acid;SORT-PGRN interaction inhibitor 1;2-benzyl-5-tert-butyl-2h-pyrazole-3-carboxylic acid;1H-Pyrazole-5-carboxylicacid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-;1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-;1-BENZYL-3-(TERT-BUTYL)-1H-PYRAZOLE-5-CARBOXYLICACID;Maybridge1_008889;Oprea1_179229;SCHEMBL3069753;CHEMBL4748685;HMS566M01;DTXSID20372534;CCG-54912;MFCD02090479;AKOS015908813;AS-5155;HY-115213;CS-0034752;FT-0607393;S11206;A856357;SR-01000643973-1;1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid, AldrichCPR;UMJ

Chemical Property of 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.85E-08mmHg at 25°C
• Melting Point: 126oC
• Boiling Point: 438.4oC at 760 mmHg
• PKA: 3.69±0.36(Predicted)
• Flash Point: 218.9oC
• PSA: 55.12000
• Density: 1.12g/cm3
• LogP: 2.92710
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.136827821
• Heavy Atom Count: 19
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

1-Benzyl-3-(tert-butyl)-1h-pyrazole-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NN(C(=C1)C(=O)O)CC2=CC=CC=C2

Technology Process of 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid

There total 2 articles about 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid 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: 83.0%

ethyl 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylate → 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid (100957-85-5)

Guidance literature:

In tetrahydrofuran; methanol; at 50 ℃; Inert atmosphere;

DOI:10.1016/j.bmcl.2020.127403

Reference yield:

→ 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid (100957-85-5)

Guidance literature:

Reference yield: 87.0%

4-(chloromethyl)thiazol-2-amine hydrochloride (59608-97-8) + 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid (100957-85-5) → 1-benzyl-3-tert-butyl-N-(4-chloromethylthiazol-2-yl)-1H-pyrazole-5-carboxamide (1341129-03-0)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃;

DOI:10.1021/jm201108k

Downstream raw materials:

AP-013

AP-012

AP-010

3-tert-butyl-1-benzyl-N-(4-methylthiazol-2-yl)-1H-pyrazole-5-carboxamide