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

C26H31BN4O4S — CID 67517201

IUPAC1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)n1cc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H31BN4O4S/c1-24(2,3)31-16-19(15-29-31)18-13-21-22(27-34-25(4,5)26(6,7)35-27)17-30(23(21)28-14-18)36(32,33)20-11-9-8-10-12-20/h8-17H,1-7H3
InChIKeyKODCGXPVUVWWPK-UHFFFAOYSA-N
MW506.44 g/mol
LogP4.19
Rot. Bonds4

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

1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67517201) has the molecular formula C26H31BN4O4S and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID67517201
Molecular FormulaC26H31BN4O4S
Molecular Weight506.44 g/mol
Exact Mass506.22
IUPAC Name1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)n1cc(-c2cnc3c(c2)c(B2OC(C)(C)C(C)(C)O2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C26H31BN4O4S/c1-24(2,3)31-16-19(15-29-31)18-13-21-22(27-34-25(4,5)26(6,7)35-27)17-30(23(21)28-14-18)36(32,33)20-11-9-8-10-12-20/h8-17H,1-7H3
InChIKeyKODCGXPVUVWWPK-UHFFFAOYSA-N
XLogP4.19
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.19
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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 67517201) is 1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(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-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is KODCGXPVUVWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN4O4S/c1-24(2,3)31-16-19(15-29-31)18-13-21-22(27-34-25(4,5)26(6,7)35-27)17-30(23(21)28-14-18)36(32,33)20-11-9-8-10-12-20/h8-17H,1-7H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 506.44 g/mol, XLogP of 4.19, 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-tert-butylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67517201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).