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

C27H26F3N3O7S — CID 86760425

IUPACethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H26F3N3O7S/c1-3-37-24(34)14-11-21-16-33(32-26(21)40-41(35,36)27(28,29)30)15-19-9-12-22(13-10-19)38-17-23-18(2)39-25(31-23)20-7-5-4-6-8-20/h4-10,12-13,16H,3,11,14-15,17H2,1-2H3
InChIKeyHRAGCNFBTBSIRF-UHFFFAOYSA-N
MW593.58 g/mol
LogP5.20
Rot. Bonds12

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

ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate (PubChem CID 86760425) has the molecular formula C27H26F3N3O7S and a molecular weight of 593.58 g/mol. Its IUPAC name is ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
PubChem CID86760425
Molecular FormulaC27H26F3N3O7S
Molecular Weight593.58 g/mol
Exact Mass593.14
IUPAC Nameethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H26F3N3O7S/c1-3-37-24(34)14-11-21-16-33(32-26(21)40-41(35,36)27(28,29)30)15-19-9-12-22(13-10-19)38-17-23-18(2)39-25(31-23)20-7-5-4-6-8-20/h4-10,12-13,16H,3,11,14-15,17H2,1-2H3
InChIKeyHRAGCNFBTBSIRF-UHFFFAOYSA-N
XLogP5.20
TPSA122.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate (CID 86760425) is ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
The InChIKey is HRAGCNFBTBSIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O7S/c1-3-37-24(34)14-11-21-16-33(32-26(21)40-41(35,36)27(28,29)30)15-19-9-12-22(13-10-19)38-17-23-18(2)39-25(31-23)20-7-5-4-6-8-20/h4-10,12-13,16H,3,11,14-15,17H2,1-2H3.
What are the key properties of ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate?
ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate has a molecular weight of 593.58 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-(trifluoromethylsulfonyloxy)pyrazol-4-yl]propanoate is sourced from PubChem (CID 86760425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).