ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C80H100N20O16S4 — CID 161425783

About ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 161425783) has the molecular formula C80H100N20O16S4 and a molecular weight of 1726.07 g/mol. Its IUPAC name is ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 161425783
• Molecular Formula: C80H100N20O16S4
• Molecular Weight: 1726.07 g/mol
• Exact Mass: 1724.65
• IUPAC Name: ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1.CCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(C)(=O)=O)C1.CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC)CN(S(=O)(=O)CC)C2)c1.CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC)CN(S(C)(=O)=O)C2)c1
• InChI: InChI=1S/C21H27N5O4S.2C20H25N5O4S.C19H23N5O4S/c1-5-21(12-25(13-21)31(28,29)6-2)26-11-15(9-24-26)18-16-7-8-22-19(16)23-10-17(18)20(27)30-14(3)4;1-5-20(11-24(12-20)30(4,27)28)25-10-14(8-23-25)17-15-6-7-21-18(15)22-9-16(17)19(26)29-13(2)3;1-4-20(12-24(13-20)30(27,28)6-3)25-11-14(9-23-25)17-15-7-8-21-18(15)22-10-16(17)19(26)29-5-2;1-4-19(11-23(12-19)29(3,26)27)24-10-13(8-22-24)16-14-6-7-20-17(14)21-9-15(16)18(25)28-5-2/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,23);6-10,13H,5,11-12H2,1-4H3,(H,21,22);7-11H,4-6,12-13H2,1-3H3,(H,21,22);6-10H,4-5,11-12H2,1-3H3,(H,20,21)
• InChIKey: VXIMLJVSPMIBTJ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 440.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.07
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 161425783) is ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1.CCC1(n2cc(-c3c(C(=O)OC(C)C)cnc4[nH]ccc34)cn2)CN(S(C)(=O)=O)C1.CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC)CN(S(=O)(=O)CC)C2)c1.CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC)CN(S(C)(=O)=O)C2)c1.

What is the InChIKey of ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VXIMLJVSPMIBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S.2C20H25N5O4S.C19H23N5O4S/c1-5-21(12-25(13-21)31(28,29)6-2)26-11-15(9-24-26)18-16-7-8-22-19(16)23-10-17(18)20(27)30-14(3)4;1-5-20(11-24(12-20)30(4,27)28)25-10-14(8-23-25)17-15-6-7-21-18(15)22-9-16(17)19(26)29-13(2)3;1-4-20(12-24(13-20)30(27,28)6-3)25-11-14(9-23-25)17-15-7-8-21-18(15)22-10-16(17)19(26)29-5-2;1-4-19(11-23(12-19)29(3,26)27)24-10-13(8-22-24)16-14-6-7-20-17(14)21-9-15(16)18(25)28-5-2/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,23);6-10,13H,5,11-12H2,1-4H3,(H,21,22);7-11H,4-6,12-13H2,1-3H3,(H,21,22);6-10H,4-5,11-12H2,1-3H3,(H,20,21).

What are the key properties of ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1726.07 g/mol, XLogP of 9.49, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 161425783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).