1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 159553494) has the molecular formula C131H99FN16O14S4 and a molecular weight of 2268.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID	159553494
Molecular Formula	C131H99FN16O14S4
Molecular Weight	2268.60 g/mol
Exact Mass	2266.64
IUPAC Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILES	COc1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)(=O)c2ccccc2)cc1OC.COc1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)cc1OC.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)OCO4)cnc21
InChI	InChI=1S/C43H34N4O4S.C42H30N4O4S.C24H20N4O4S.C22H15FN4O2S/c1-50-40-24-23-31(26-41(40)51-2)32-25-38-39(30-46(42(38)44-27-32)52(48,49)37-21-13-6-14-22-37)33-28-45-47(29-33)43(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36;47-51(48,36-19-11-4-12-20-36)45-28-38(37-23-31(25-43-41(37)45)30-21-22-39-40(24-30)50-29-49-39)32-26-44-46(27-32)42(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;1-31-22-9-8-16(11-23(22)32-2)17-10-20-21(18-13-26-27-14-18)15-28(24(20)25-12-17)33(29,30)19-6-4-3-5-7-19;23-18-8-6-15(7-9-18)16-10-20-21(17-12-25-26-13-17)14-27(22(20)24-11-16)30(28,29)19-4-2-1-3-5-19/h3-30H,1-2H3;1-28H,29H2;3-15H,1-2H3,(H,26,27);1-14H,(H,25,26)
InChIKey	MFRRBDLBEXHISU-UHFFFAOYSA-N
XLogP	25.85
TPSA	356.22 Å²
H-Bond Donors	2
H-Bond Acceptors	28
Rotatable Bonds	28
Heavy Atoms	166
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.60
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 159553494) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is COc1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)(=O)c2ccccc2)cc1OC.COc1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)cc1OC.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(-c3ccc4c(c3)OCO4)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is MFRRBDLBEXHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O4S.C42H30N4O4S.C24H20N4O4S.C22H15FN4O2S/c1-50-40-24-23-31(26-41(40)51-2)32-25-38-39(30-46(42(38)44-27-32)52(48,49)37-21-13-6-14-22-37)33-28-45-47(29-33)43(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36;47-51(48,36-19-11-4-12-20-36)45-28-38(37-23-31(25-43-41(37)45)30-21-22-39-40(24-30)50-29-49-39)32-26-44-46(27-32)42(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;1-31-22-9-8-16(11-23(22)32-2)17-10-20-21(18-13-26-27-14-18)15-28(24(20)25-12-17)33(29,30)19-6-4-3-5-7-19;23-18-8-6-15(7-9-18)16-10-20-21(17-12-25-26-13-17)14-27(22(20)24-11-16)30(28,29)19-4-2-1-3-5-19/h3-30H,1-2H3;1-28H,29H2;3-15H,1-2H3,(H,26,27);1-14H,(H,25,26).

What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159553494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).