Tolpyralate
1-[1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxyethyl methyl carbonate
Molecular Identity
Tolpyralate
1-[1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxyethyl methyl carbonate
PubChem CID: 44473182
1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is a member of toluenes, an aromatic ether, a sulfone, a benzoylpyrazole, a carbonate ester and an aromatic ketone.
2D Structure
Properties
C21H28N2O9S
Molecular Formula
484.50
Molecular Weight
g/mol
484.1516
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
141
TPSA
May have limited oral absorption
0
H-Bond Donors
10
H-Bond Acceptors
757
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Tolpyralate1101132-67-5Tolpyralate [ISO]U30799TIHEDTXSID10894199(RS)-1-(1-Ethyl-4-(4-mesyl-3-(2-methoxyethoxy)-o-toluoyl)pyrazol-5-yloxy)ethyl methyl carbonate1-((1-ETHYL-4-(3-(2-METHOXYETHOXY)-2-METHYL-4-(METHYLSULFONYL)BENZOYL)-1H-PYRAZOL-5-YL)OXY)ETHYL METHYL ESTER CARBONIC ACIDrac-tolpyralateShieldExracemic tolpyralate(RS)-tolpyralate(RS)-1-(1-ethyl-4-(4-mesyl-3-(2-methoxyethoxy)-o-toluoyl)-1H-pyrazol-5-yloxy)ethyl methyl carbonate(RS)-1-(1-ethyl-4-(4-mesyl-3-(2-methoxyethoxy)-o-toluoyl)pyrazol-5-yloxy)ethyl methyl carbonate;tolpyralate(RS)-1-{1-ethyl-4-[4-mesyl-3-(2-methoxyethoxy)-o-toluoyl]-1H-pyrazol-5-yloxy}ethyl methyl carbonate(RS)-1-{1-ethyl-4-[4-mesyl-3-(2-methoxyethoxy)-o-toluoyl]pyrazol-5-yloxy}ethyl methyl carbonate;tolpyralate
Data from PubChem (NCBI)
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