ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate

C23H23BrN4O4S — CID 152658424

IUPACethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cn1
InChIInChI=1S/C23H23BrN4O4S/c1-3-32-22(29)5-4-10-27-14-17(12-26-27)21-15-28(23-20(21)11-18(24)13-25-23)33(30,31)19-8-6-16(2)7-9-19/h6-9,11-15H,3-5,10H2,1-2H3
InChIKeyZJAITZOHYZBHFY-UHFFFAOYSA-N
MW531.43 g/mol
LogP4.55
Rot. Bonds8

About ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate

ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate (PubChem CID 152658424) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate
PubChem CID152658424
Molecular FormulaC23H23BrN4O4S
Molecular Weight531.43 g/mol
Exact Mass530.06
IUPAC Nameethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cn1
InChIInChI=1S/C23H23BrN4O4S/c1-3-32-22(29)5-4-10-27-14-17(12-26-27)21-15-28(23-20(21)11-18(24)13-25-23)33(30,31)19-8-6-16(2)7-9-19/h6-9,11-15H,3-5,10H2,1-2H3
InChIKeyZJAITZOHYZBHFY-UHFFFAOYSA-N
XLogP4.55
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate (CID 152658424) is ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate is CCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cn1.
What is the InChIKey of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate?
The InChIKey is ZJAITZOHYZBHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c1-3-32-22(29)5-4-10-27-14-17(12-26-27)21-15-28(23-20(21)11-18(24)13-25-23)33(30,31)19-8-6-16(2)7-9-19/h6-9,11-15H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate?
ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate has a molecular weight of 531.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate is sourced from PubChem (CID 152658424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).