3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C92H76F3N23O12S4 — CID 158180370

About 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 158180370) has the molecular formula C92H76F3N23O12S4 and a molecular weight of 1881.03 g/mol. Its IUPAC name is 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

• Compound Name: 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
• PubChem CID: 158180370
• Molecular Formula: C92H76F3N23O12S4
• Molecular Weight: 1881.03 g/mol
• Exact Mass: 1879.49
• IUPAC Name: 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
• SMILES: CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)C(F)(F)F)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc(C#N)c5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc([N+](=O)[O-])c5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccccc5[N+](=O)[O-])c4)c3c2)cc1
• InChI: InChI=1S/C25H20N6O2S.2C24H20N6O4S.C19H16F3N5O2S/c1-30(2)21-8-6-18(7-9-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-5-3-4-17(10-22)12-26;1-28(2)19-8-6-16(7-9-19)17-10-22-23(14-26-24(22)25-12-17)18-13-27-29(15-18)35(33,34)21-5-3-4-20(11-21)30(31)32;1-28(2)19-9-7-16(8-10-19)17-11-20-21(14-26-24(20)25-12-17)18-13-27-29(15-18)35(33,34)23-6-4-3-5-22(23)30(31)32;1-26(2)15-5-3-12(4-6-15)13-7-16-17(10-24-18(16)23-8-13)14-9-25-27(11-14)30(28,29)19(20,21)22/h3-11,13-16H,1-2H3,(H,27,28);2*3-15H,1-2H3,(H,25,26);3-11H,1-2H3,(H,23,24)
• InChIKey: FYMYNAIOTICWBY-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 445.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.03
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 158180370) is 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

What is the SMILES notation for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The canonical SMILES for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)C(F)(F)F)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc(C#N)c5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc([N+](=O)[O-])c5)c4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5ccccc5[N+](=O)[O-])c4)c3c2)cc1.

What is the InChIKey of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The InChIKey is FYMYNAIOTICWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S.2C24H20N6O4S.C19H16F3N5O2S/c1-30(2)21-8-6-18(7-9-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-5-3-4-17(10-22)12-26;1-28(2)19-8-6-16(7-9-19)17-10-22-23(14-26-24(22)25-12-17)18-13-27-29(15-18)35(33,34)21-5-3-4-20(11-21)30(31)32;1-28(2)19-9-7-16(8-10-19)17-11-20-21(14-26-24(20)25-12-17)18-13-27-29(15-18)35(33,34)23-6-4-3-5-22(23)30(31)32;1-26(2)15-5-3-12(4-6-15)13-7-16-17(10-24-18(16)23-8-13)14-9-25-27(11-14)30(28,29)19(20,21)22/h3-11,13-16H,1-2H3,(H,27,28);2*3-15H,1-2H3,(H,25,26);3-11H,1-2H3,(H,23,24).

What are the key properties of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 1881.03 g/mol, XLogP of 16.73, 21 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile;N,N-dimethyl-4-[3-[1-(2-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(3-nitrophenyl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N,N-dimethyl-4-[3-[1-(trifluoromethylsulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 158180370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).