ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate

C25H24F3N3O8S — CID 86760426

IUPACethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O8S/c1-3-35-22(32)11-8-18-14-31(30-23(18)39-40(33,34)25(26,27)28)13-17-6-9-19(10-7-17)37-15-20-16(2)38-24(29-20)21-5-4-12-36-21/h4-7,9-10,12,14H,3,8,11,13,15H2,1-2H3
InChIKeyYZFUPTWZLUWBJS-UHFFFAOYSA-N
MW583.54 g/mol
LogP4.79
Rot. Bonds12

About ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate

ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate (PubChem CID 86760426) has the molecular formula C25H24F3N3O8S and a molecular weight of 583.54 g/mol. Its IUPAC name is ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
PubChem CID86760426
Molecular FormulaC25H24F3N3O8S
Molecular Weight583.54 g/mol
Exact Mass583.12
IUPAC Nameethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N3O8S/c1-3-35-22(32)11-8-18-14-31(30-23(18)39-40(33,34)25(26,27)28)13-17-6-9-19(10-7-17)37-15-20-16(2)38-24(29-20)21-5-4-12-36-21/h4-7,9-10,12,14H,3,8,11,13,15H2,1-2H3
InChIKeyYZFUPTWZLUWBJS-UHFFFAOYSA-N
XLogP4.79
TPSA135.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate (CID 86760426) is ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The InChIKey is YZFUPTWZLUWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O8S/c1-3-35-22(32)11-8-18-14-31(30-23(18)39-40(33,34)25(26,27)28)13-17-6-9-19(10-7-17)37-15-20-16(2)38-24(29-20)21-5-4-12-36-21/h4-7,9-10,12,14H,3,8,11,13,15H2,1-2H3.
What are the key properties of ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate has a molecular weight of 583.54 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate is sourced from PubChem (CID 86760426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).