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

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

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158431291) has the molecular formula C128H90F2N16O12S4 and a molecular weight of 2210.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID	158431291
Molecular Formula	C128H90F2N16O12S4
Molecular Weight	2210.49 g/mol
Exact Mass	2208.58
IUPAC Name	1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILES	O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(-c3ccc4c(c3)OCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)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/C42H30N4O4S.C41H29FN4O2S.C23H16N4O4S.C22H15FN4O2S/c47-51(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;42-36-23-21-30(22-24-36)31-25-38-39(29-45(40(38)43-26-31)49(47,48)37-19-11-4-12-20-37)32-27-44-46(28-32)41(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;28-32(29,18-4-2-1-3-5-18)27-13-20(17-11-25-26-12-17)19-8-16(10-24-23(19)27)15-6-7-21-22(9-15)31-14-30-21;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/h1-28H,29H2;1-29H;1-13H,14H2,(H,25,26);1-14H,(H,25,26)
InChIKey	HBRMTKJPLGUJHV-UHFFFAOYSA-N
XLogP	25.68
TPSA	337.76 Å²
H-Bond Donors	2
H-Bond Acceptors	26
Rotatable Bonds	24
Heavy Atoms	162
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.49
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 158431291) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

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

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

The InChIKey is HBRMTKJPLGUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O4S.C41H29FN4O2S.C23H16N4O4S.C22H15FN4O2S/c47-51(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;42-36-23-21-30(22-24-36)31-25-38-39(29-45(40(38)43-26-31)49(47,48)37-19-11-4-12-20-37)32-27-44-46(28-32)41(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35;28-32(29,18-4-2-1-3-5-18)27-13-20(17-11-25-26-12-17)19-8-16(10-24-23(19)27)15-6-7-21-22(9-15)31-14-30-21;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/h1-28H,29H2;1-29H;1-13H,14H2,(H,25,26);1-14H,(H,25,26).

What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-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-(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-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158431291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).