1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C25H29BN4O4S — CID 67513706

IUPAC1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)n1cc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C25H29BN4O4S/c1-17(2)29-15-19(14-28-29)18-12-21-22(26-33-24(3,4)25(5,6)34-26)16-30(23(21)27-13-18)35(31,32)20-10-8-7-9-11-20/h7-17H,1-6H3
InChIKeyDVLTZVWMNWAXSR-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.02
Rot. Bonds5

About 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67513706) has the molecular formula C25H29BN4O4S and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID67513706
Molecular FormulaC25H29BN4O4S
Molecular Weight492.41 g/mol
Exact Mass492.20
IUPAC Name1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)n1cc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C25H29BN4O4S/c1-17(2)29-15-19(14-28-29)18-12-21-22(26-33-24(3,4)25(5,6)34-26)16-30(23(21)27-13-18)35(31,32)20-10-8-7-9-11-20/h7-17H,1-6H3
InChIKeyDVLTZVWMNWAXSR-UHFFFAOYSA-N
XLogP4.02
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 67513706) is 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)n1cc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is DVLTZVWMNWAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN4O4S/c1-17(2)29-15-19(14-28-29)18-12-21-22(26-33-24(3,4)25(5,6)34-26)16-30(23(21)27-13-18)35(31,32)20-10-8-7-9-11-20/h7-17H,1-6H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 492.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1-propan-2-ylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67513706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).