ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate

C17H15F3N2O5S — CID 86611445

IUPACethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C17H15F3N2O5S/c1-4-26-16(23)15-14(13(9-21)10(2)22(15)3)11-5-7-12(8-6-11)27-28(24,25)17(18,19)20/h5-8H,4H2,1-3H3
InChIKeyMDTNWJFVGYQNRR-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.28
Rot. Bonds5

About ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate

ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate (PubChem CID 86611445) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
PubChem CID86611445
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Nameethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C17H15F3N2O5S/c1-4-26-16(23)15-14(13(9-21)10(2)22(15)3)11-5-7-12(8-6-11)27-28(24,25)17(18,19)20/h5-8H,4H2,1-3H3
InChIKeyMDTNWJFVGYQNRR-UHFFFAOYSA-N
XLogP3.28
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 3-[4-(3-amino-2-pyridinyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 143040378
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate (CID 86611445) is ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(C#N)c(C)n1C.
What is the InChIKey of ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is MDTNWJFVGYQNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c1-4-26-16(23)15-14(13(9-21)10(2)22(15)3)11-5-7-12(8-6-11)27-28(24,25)17(18,19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate?
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 86611445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).