2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C66H88N18O8S3Si2 — CID 158879313

About 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 158879313) has the molecular formula C66H88N18O8S3Si2 and a molecular weight of 1413.92 g/mol. Its IUPAC name is 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 158879313
• Molecular Formula: C66H88N18O8S3Si2
• Molecular Weight: 1413.92 g/mol
• Exact Mass: 1412.57
• IUPAC Name: 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: CCS(=O)(=O)N1CC(=C(C)C#N)C1.CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21
• InChI: InChI=1S/C24H34N6O3SSi.C18H20N6O2S.C16H22N4OSi.C8H12N2O2S/c1-6-34(31,32)29-16-24(17-29,19(2)13-25)30-15-20(14-27-30)21-7-9-26-23-22(21)8-10-28(23)18-33-11-12-35(3,4)5;1-3-27(25,26)23-11-18(12-23,13(2)8-19)24-10-14(9-22-24)15-4-6-20-17-16(15)5-7-21-17;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-3-13(11,12)10-5-8(6-10)7(2)4-9/h7-10,14-15,19H,6,11-12,16-18H2,1-5H3;4-7,9-10,13H,3,11-12H2,1-2H3,(H,20,21);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);3,5-6H2,1-2H3
• InChIKey: JCVLQBZHGLDUSC-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 330.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.92
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 158879313) is 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is CCS(=O)(=O)N1CC(=C(C)C#N)C1.CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.

What is the InChIKey of 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is JCVLQBZHGLDUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3SSi.C18H20N6O2S.C16H22N4OSi.C8H12N2O2S/c1-6-34(31,32)29-16-24(17-29,19(2)13-25)30-15-20(14-27-30)21-7-9-26-23-22(21)8-10-28(23)18-33-11-12-35(3,4)5;1-3-27(25,26)23-11-18(12-23,13(2)8-19)24-10-14(9-22-24)15-4-6-20-17-16(15)5-7-21-17;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-3-13(11,12)10-5-8(6-10)7(2)4-9/h7-10,14-15,19H,6,11-12,16-18H2,1-5H3;4-7,9-10,13H,3,11-12H2,1-2H3,(H,20,21);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);3,5-6H2,1-2H3.

What are the key properties of 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1413.92 g/mol, XLogP of 9.91, 23 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-ethylsulfonylazetidin-3-ylidene)propanenitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[1-ethylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]propanenitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 158879313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).