5-Methyl-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-Methyl-1H-pyrazole-3-carboxylic acid
• CAS No.: 402-61-9
• Molecular Formula: C5H6N2O2
• Molecular Weight: 126.115
• Hs Code.: 29331990
• European Community (EC) Number: 673-162-9
• NSC Number: 1408
• UNII: U71778T48T
• DSSTox Substance ID: DTXSID50193198
• Nikkaji Number: J2.236.305K,J325.852A
• Wikidata: Q27144868
• Pharos Ligand ID: GP9ZZQMN1NZ3
• ChEMBL ID: CHEMBL391574
• Mol file: 402-61-9.mol

Synonyms:3-methylpyrazole-5-carboxylic acid;5-methylpyrazole-3-carboxylic acid;AS 057278;AS-057278;AS057278

Chemical Property of 5-Methyl-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 9.69E-07mmHg at 25°C
• Melting Point: 241 °C
• Refractive Index: 1.595
• Boiling Point: 388.8 °C at 760 mmHg
• PKA: 15.36±0.10(Predicted)
• Flash Point: 188.9 °C
• PSA: 65.98000
• Density: 1.404 g/cm³
• LogP: 0.41630
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: Soluble in dimethyl sulfoxide.
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 126.042927438
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

97% ^*data from raw suppliers

5-Methyl-2H-pyrazole-3-carboxylicacid 95%+ ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=NN1)C(=O)O
• Uses: 3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.

Technology Process of 5-Methyl-1H-pyrazole-3-carboxylic acid

There total 1 articles about 5-Methyl-1H-pyrazole-3-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: 33.0%

3,5-dimethyl-1H-pyrazole (67-51-6) → 3,5-pyrazoledicarboxylic acid (3112-31-0) + 5-methyl-1H-pyrazole-3-carboxylic acid (402-61-9)

Guidance literature:

With potassium permanganate; In water; at 70 - 90 ℃;

DOI:10.1134/S1070428016090128

Reference yield: 92.0%

(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-amine (1044588-31-9) + 5-methyl-1H-pyrazole-3-carboxylic acid (402-61-9) → MK-5596 (1044586-68-6)

Guidance literature:

With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; triethylamine; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1021/jm100023j

Reference yield: 90.0%

N'-hydroxy-4-(trifluoromethoxy) benzene-1-carboximidamide + 5-methyl-1H-pyrazole-3-carboxylic acid (402-61-9) → 5-(5-methyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (1085453-46-8)

Guidance literature:

5-methyl-1H-pyrazole-3-carboxylic acid; With 1,1'-carbonyldiimidazole; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

N'-hydroxy-4-(trifluoromethoxy) benzene-1-carboximidamide; In N,N-dimethyl-formamide; at 110 ℃; for 4h;

upstream raw materials:

3,5-dimethyl-1H-pyrazole

Downstream raw materials:

ethyl 5-methyl-1H-pyrazole-3-carboxylate

3-methyl-4-nitropyrazole-5-carboxylic acid

5-methyl-2H-pyrazole-3-carboxylic acid methyl ester

4-bromo-5-methyl-1⁽²⁾H-pyrazole-3-carboxylic acid

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