5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C25H21BrN4O2S — CID 90030606

IUPAC5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H21BrN4O2S/c1-18-7-9-22(10-8-18)33(31,32)30-17-24(23-13-21(26)15-27-25(23)30)20-14-28-29(16-20)12-11-19-5-3-2-4-6-19/h2-10,13-17H,11-12H2,1H3
InChIKeyAESPJKRJOSVFBK-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.45
Rot. Bonds6

About 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90030606) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID90030606
Molecular FormulaC25H21BrN4O2S
Molecular Weight521.44 g/mol
Exact Mass520.06
IUPAC Name5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C25H21BrN4O2S/c1-18-7-9-22(10-8-18)33(31,32)30-17-24(23-13-21(26)15-27-25(23)30)20-14-28-29(16-20)12-11-19-5-3-2-4-6-19/h2-10,13-17H,11-12H2,1H3
InChIKeyAESPJKRJOSVFBK-UHFFFAOYSA-N
XLogP5.45
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 90030606) is 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(CCc4ccccc4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is AESPJKRJOSVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c1-18-7-9-22(10-8-18)33(31,32)30-17-24(23-13-21(26)15-27-25(23)30)20-14-28-29(16-20)12-11-19-5-3-2-4-6-19/h2-10,13-17H,11-12H2,1H3.
What are the key properties of 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 521.44 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).