1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H46BBr2IN8O6S2 — CID 157235550

IUPAC1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
InChIInChI=1S/C17H13BrN4O2S.C13H8BrIN2O2S.C10H17BN2O2.2CH4/c1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h2-11H,1H3;1-8H;6-7H,1-5H3;2*1H4
InChIKeyAUPAVVIEKIUDTD-UHFFFAOYSA-N
MW1120.54 g/mol
LogP9.07
Rot. Bonds6

About 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157235550) has the molecular formula C42H46BBr2IN8O6S2 and a molecular weight of 1120.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID157235550
Molecular FormulaC42H46BBr2IN8O6S2
Molecular Weight1120.54 g/mol
Exact Mass1118.05
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
InChIInChI=1S/C17H13BrN4O2S.C13H8BrIN2O2S.C10H17BN2O2.2CH4/c1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h2-11H,1H3;1-8H;6-7H,1-5H3;2*1H4
InChIKeyAUPAVVIEKIUDTD-UHFFFAOYSA-N
XLogP9.07
TPSA158.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.54
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
CID 157334461
CID 160360811
CID 160360811
1-(Benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
CID 10392592
3-bromo-5-(1-methyl-1H-pyrazol-4-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 57502412
1-benzenesulfonyl-5-(1-methyl-1H-pyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 57502413
5-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-1-(phenyl sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 59128653
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
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
1-(Benzenesulfonyl)-3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 68016869
5-bromo-3-(1-phenethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030606
3-(1-benzyl-1H-pyrazol-4-yl)-5-bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030824
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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157235550) is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is AUPAVVIEKIUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2S.C13H8BrIN2O2S.C10H17BN2O2.2CH4/c1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h2-11H,1H3;1-8H;6-7H,1-5H3;2*1H4.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1120.54 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157235550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).