3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C24H19BrN4O2S — CID 90030824

IUPAC3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4ccccc4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-17-7-9-21(10-8-17)32(30,31)29-16-23(22-11-20(25)13-26-24(22)29)19-12-27-28(15-19)14-18-5-3-2-4-6-18/h2-13,15-16H,14H2,1H3
InChIKeyUSLFNWCFZFYCCO-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.26
Rot. Bonds5

About 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90030824) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90030824
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Name3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4ccccc4)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-17-7-9-21(10-8-17)32(30,31)29-16-23(22-11-20(25)13-26-24(22)29)19-12-27-28(15-19)14-18-5-3-2-4-6-18/h2-13,15-16H,14H2,1H3
InChIKeyUSLFNWCFZFYCCO-UHFFFAOYSA-N
XLogP5.26
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90030824) is 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4ccccc4)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is USLFNWCFZFYCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-17-7-9-21(10-8-17)32(30,31)29-16-23(22-11-20(25)13-26-24(22)29)19-12-27-28(15-19)14-18-5-3-2-4-6-18/h2-13,15-16H,14H2,1H3.
What are the key properties of 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 507.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).