1-isopropyl-1H-pyrazole-4-carbaldehyde

Base Information

• Chemical Name: 1-isopropyl-1H-pyrazole-4-carbaldehyde
• CAS No.: 313735-67-0
• Molecular Formula: C₇H₁₀N₂O
• Molecular Weight: 138.169
• Hs Code.: 2933199090
• European Community (EC) Number: 837-162-4
• DSSTox Substance ID: DTXSID20411755
• Wikidata: Q82218693
• Mol file: 313735-67-0.mol

Synonyms:1-isopropyl-1H-pyrazole-4-carbaldehyde;313735-67-0;1-propan-2-ylpyrazole-4-carbaldehyde;1-isopropylpyrazole-4-carbaldehyde;1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde;MFCD06260724;SCHEMBL1196482;DTXSID20411755;JTOWCZGTZBCRNY-UHFFFAOYSA-N;AKOS000321426;AB23722;CS-W004220;DS-18589;SY065009;AM20090445;BB 0240447;FT-0691115;EN300-75382;A21416;1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXALDEHYDE;1-Isopropyl-1H-pyrazole-4-carbaldehyde, AldrichCPR;J-504818;Z802539842

Chemical Property of 1-isopropyl-1H-pyrazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.0717mmHg at 25°C
• Refractive Index: 1.535
• Boiling Point: 228.9°C at 760 mmHg
• PKA: 0.21±0.10(Predicted)
• Flash Point: 92.2°C
• PSA: 34.89000
• Density: 1.08g/cm³
• LogP: 1.27650
• Storage Temp.: Room temperature.
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 138.079312947
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

97% ^*data from raw suppliers

1-Isopropyl-1H-Pyrazole-4-Carbaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N1C=C(C=N1)C=O

Technology Process of 1-isopropyl-1H-pyrazole-4-carbaldehyde

There total 3 articles about 1-isopropyl-1H-pyrazole-4-carbaldehyde 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: 69.54%

2-iodo-propane (75-30-9) + 1H-pyrazole-4-carbaldehyde (35344-95-7) → 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde (313735-67-0)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 80 ℃; for 16h;

Reference yield:

4-bromo-1-(propan-2-yl)-1H-pyrazole (313735-62-5) → 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde (313735-67-0)

Guidance literature:

4-bromo-1-(propan-2-yl)-1H-pyrazole; With n-butyllithium; In diethyl ether; hexane; at -78 ℃; for 0.5h;

With N,N-dimethyl-formamide; In diethyl ether; hexane; at -78 - 20 ℃; for 1h;

Reference yield:

N,N-dimethyl-formamide (68-12-2,33513-42-7) + 1-isopropyl-1H-pyrazole (18952-87-9) → 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde (313735-67-0)

Guidance literature:

With trichlorophosphate; at 20 - 100 ℃; for 19h;

DOI:10.1007/s11172-014-0451-8

upstream raw materials:

4-bromo-1-(propan-2-yl)-1H-pyrazole

N,N-dimethyl-formamide

1-isopropyl-1H-pyrazole

2-iodo-propane

Downstream raw materials:

C₂₂H₃₁N₃O₂

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