3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole

C45H38Br3N11O5S2Si+2 — CID 160758496

About 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole

3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole (PubChem CID 160758496) has the molecular formula C45H38Br3N11O5S2Si+2 and a molecular weight of 1144.80 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole.

Molecular Properties

• Compound Name: 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
• PubChem CID: 160758496
• Molecular Formula: C45H38Br3N11O5S2Si+2
• Molecular Weight: 1144.80 g/mol
• Exact Mass: 1140.98
• IUPAC Name: 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
• SMILES: Brc1cnc2[nH]cc(-c3cnco3)c2c1.C[Si](C)(C)c1[nH]c2ncc(Br)cc2c1C1=CN=[N+](S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)[N+]1=NC=C(c2c[nH]c3ncc(Br)cc23)C1
• InChI: InChI=1S/C19H19BrN4O2SSi.C16H11BrN4O2S.C10H6BrN3O/c1-28(2,3)19-17(16-9-14(20)11-21-18(16)23-19)13-10-22-24(12-13)27(25,26)15-7-5-4-6-8-15;17-12-6-14-15(9-19-16(14)18-8-12)11-7-20-21(10-11)24(22,23)13-4-2-1-3-5-13;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6/h4-11H,12H2,1-3H3;1-9H,10H2;1-5H,(H,13,14)/p+2
• InChIKey: PEEBBSHCXAEMRC-UHFFFAOYSA-P
• XLogP: 10.59
• TPSA: 211.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.80
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?

The IUPAC name of 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole (CID 160758496) is 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole.

What is the SMILES notation for 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?

The canonical SMILES for 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole is Brc1cnc2[nH]cc(-c3cnco3)c2c1.C[Si](C)(C)c1[nH]c2ncc(Br)cc2c1C1=CN=[N+](S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)[N+]1=NC=C(c2c[nH]c3ncc(Br)cc23)C1.

What is the InChIKey of 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?

The InChIKey is PEEBBSHCXAEMRC-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H19BrN4O2SSi.C16H11BrN4O2S.C10H6BrN3O/c1-28(2,3)19-17(16-9-14(20)11-21-18(16)23-19)13-10-22-24(12-13)27(25,26)15-7-5-4-6-8-15;17-12-6-14-15(9-19-16(14)18-8-12)11-7-20-21(10-11)24(22,23)13-4-2-1-3-5-13;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6/h4-11H,12H2,1-3H3;1-9H,10H2;1-5H,(H,13,14)/p+2.

What are the key properties of 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole?

3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole has a molecular weight of 1144.80 g/mol, XLogP of 10.59, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole is sourced from PubChem (CID 160758496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).