1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine

C24H27BN4O4S — CID 123586965

IUPAC1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3c(c2)c(B2OC(C)(C)CC(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H27BN4O4S/c1-23(2)16-24(3,4)33-25(32-23)21-15-29(34(30,31)19-9-7-6-8-10-19)22-20(21)11-17(12-26-22)18-13-27-28(5)14-18/h6-15H,16H2,1-5H3
InChIKeyZOUTVQIZFQKFQW-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.36
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 123586965) has the molecular formula C24H27BN4O4S and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID123586965
Molecular FormulaC24H27BN4O4S
Molecular Weight478.38 g/mol
Exact Mass478.18
IUPAC Name1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3c(c2)c(B2OC(C)(C)CC(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H27BN4O4S/c1-23(2)16-24(3,4)33-25(32-23)21-15-29(34(30,31)19-9-7-6-8-10-19)22-20(21)11-17(12-26-22)18-13-27-28(5)14-18/h6-15H,16H2,1-5H3
InChIKeyZOUTVQIZFQKFQW-UHFFFAOYSA-N
XLogP3.36
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 127045870
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 45588137
1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester
CID 49758926
6-[1-(1,3-Dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 168797517
6-[1-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 168798012
5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 67285690
(5-Cyano-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)boronic acid pinacol ester
CID 118998185
4-(4,12-Diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456680
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456709
1-((4-Fluorophenyl)sulfonyl)-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 176453123
5-(1-Methyl-1h-pyrazol-4-yl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrrolo[2,3-b]pyridine
CID 176453183

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine (CID 123586965) is 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3c(c2)c(B2OC(C)(C)CC(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZOUTVQIZFQKFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN4O4S/c1-23(2)16-24(3,4)33-25(32-23)21-15-29(34(30,31)19-9-7-6-8-10-19)22-20(21)11-17(12-26-22)18-13-27-28(5)14-18/h6-15H,16H2,1-5H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 478.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)-3-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123586965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).