5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C28H31BBrN8O2+ — CID 160973522

IUPAC5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cnc2c(c1)C=[C+]N2.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H10N4.C10H17BN2O2.C7H4BrN2/c1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h2-7H,1H3,(H,12,13);6-7H,1-5H3;1,3-4H,(H,9,10)/q;;+1
InChIKeySYOIOCNARJGUBG-UHFFFAOYSA-N
MW602.33 g/mol
LogP4.73
Rot. Bonds2

About 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160973522) has the molecular formula C28H31BBrN8O2+ and a molecular weight of 602.33 g/mol. Its IUPAC name is 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160973522
Molecular FormulaC28H31BBrN8O2+
Molecular Weight602.33 g/mol
Exact Mass601.18
IUPAC Name5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cnc2c(c1)C=[C+]N2.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C11H10N4.C10H17BN2O2.C7H4BrN2/c1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h2-7H,1H3,(H,12,13);6-7H,1-5H3;1,3-4H,(H,9,10)/q;;+1
InChIKeySYOIOCNARJGUBG-UHFFFAOYSA-N
XLogP4.73
TPSA107.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.33
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160973522) is 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cnc2c(c1)C=[C+]N2.Cn1cc(-c2cnc3[nH]ccc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SYOIOCNARJGUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4.C10H17BN2O2.C7H4BrN2/c1-15-7-10(6-14-15)9-4-8-2-3-12-11(8)13-5-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-3-5-1-2-9-7(5)10-4-6/h2-7H,1H3,(H,12,13);6-7H,1-5H3;1,3-4H,(H,9,10)/q;;+1.
What are the key properties of 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 602.33 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160973522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).