5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine

C62H71BBrN17O2 — CID 158706261

IUPAC5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
SMILESCC1=NCc2ccc(-c3cnc4ccc(N5CCN(C)CC5)nn34)cc21.Cc1[nH]nc2ccc(-c3cnc4ccc(N5CCNCC5)nn34)cc12.Cc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C20H22N6.C18H19N7.C15H21BN2O2.C9H9BrN2/c1-14-17-11-15(3-4-16(17)12-21-14)18-13-22-19-5-6-20(23-26(18)19)25-9-7-24(2)8-10-25;1-12-14-10-13(2-3-15(14)22-21-12)16-11-20-17-4-5-18(23-25(16)17)24-8-6-19-7-9-24;1-10-12-9-11(7-8-13(12)18(6)17-10)16-19-14(2,3)15(4,5)20-16;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h3-6,11,13H,7-10,12H2,1-2H3;2-5,10-11,19H,6-9H2,1H3,(H,21,22);7-9H,1-6H3;3-5H,1-2H3
InChIKeyIIDOIEFUPUHAOL-UHFFFAOYSA-N
MW1177.08 g/mol
LogP9.29
Rot. Bonds5

About 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine

5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine (PubChem CID 158706261) has the molecular formula C62H71BBrN17O2 and a molecular weight of 1177.08 g/mol. Its IUPAC name is 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
PubChem CID158706261
Molecular FormulaC62H71BBrN17O2
Molecular Weight1177.08 g/mol
Exact Mass1175.53
IUPAC Name5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine
SMILESCC1=NCc2ccc(-c3cnc4ccc(N5CCN(C)CC5)nn34)cc21.Cc1[nH]nc2ccc(-c3cnc4ccc(N5CCNCC5)nn34)cc12.Cc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C)c2ccc(Br)cc12
InChIInChI=1S/C20H22N6.C18H19N7.C15H21BN2O2.C9H9BrN2/c1-14-17-11-15(3-4-16(17)12-21-14)18-13-22-19-5-6-20(23-26(18)19)25-9-7-24(2)8-10-25;1-12-14-10-13(2-3-15(14)22-21-12)16-11-20-17-4-5-18(23-25(16)17)24-8-6-19-7-9-24;1-10-12-9-11(7-8-13(12)18(6)17-10)16-19-14(2,3)15(4,5)20-16;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h3-6,11,13H,7-10,12H2,1-2H3;2-5,10-11,19H,6-9H2,1H3,(H,21,22);7-9H,1-6H3;3-5H,1-2H3
InChIKeyIIDOIEFUPUHAOL-UHFFFAOYSA-N
XLogP9.29
TPSA177.27 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.08
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine with MolForge

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Related Compounds

8-bromo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;5-bromo-7-(trifluoromethyl)-1H-indazole;molecular hydrogen;bis(7-phenyl-8-[7-(trifluoromethyl)-1H-indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157579081
tert-butyl N-[1-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate;5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[3,4-b]pyrazine;1-[6-[5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 159521819
6-(3-bromophenyl)-3-(4-fluoro-1H-indol-5-yl)-2-propan-2-ylimidazo[1,2-a]pyrazine;2-cyclobutyl-3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazine;2-cyclobutyl-3-(4-fluoro-1H-indazol-5-yl)-6-[4-fluoro-3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine;2-ethyl-3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazine;3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-ylphenyl)-2-propan-2-ylimidazo[1,2-a]pyrazine
CID 159843882
3-(1H-imidazol-2-yl)-5-indolizin-1-yl-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-1-pyrazin-2-yl-2-(1H-pyrazol-3-yl)-6-pyridazin-3-yl-7-pyrimidin-2-ylindazole
CID 141049050
4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-7-pyrazin-2-yl-2-(1H-pyrazol-3-yl)-5-pyridazin-3-yl-1-pyridin-2-yl-6-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)indazole
CID 141348276
5-[7-[[1-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]imidazol-4-yl]methyl]-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]pyridin-3-amine
CID 145034669
ethane;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine;2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine
CID 145036039
ethane;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine;2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036093
2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridine;ethane;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
CID 145252510
ethane;2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine;3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-pyrazin-2-yl-1H-indazole;3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-(1H-pyrazol-4-yl)-1H-indazole
CID 145253966
ethane;3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-indazole;2-[5-(5-methyl-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine;2-(5-pyrazin-2-yl-1H-indazol-3-yl)-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 145254052
8-(4-Bromophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;carbanide;8-[4-[4-(9,11-diaza-16-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 157084442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The IUPAC name of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine (CID 158706261) is 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine is CC1=NCc2ccc(-c3cnc4ccc(N5CCN(C)CC5)nn34)cc21.Cc1[nH]nc2ccc(-c3cnc4ccc(N5CCNCC5)nn34)cc12.Cc1nn(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1nn(C)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
The InChIKey is IIDOIEFUPUHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6.C18H19N7.C15H21BN2O2.C9H9BrN2/c1-14-17-11-15(3-4-16(17)12-21-14)18-13-22-19-5-6-20(23-26(18)19)25-9-7-24(2)8-10-25;1-12-14-10-13(2-3-15(14)22-21-12)16-11-20-17-4-5-18(23-25(16)17)24-8-6-19-7-9-24;1-10-12-9-11(7-8-13(12)18(6)17-10)16-19-14(2,3)15(4,5)20-16;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h3-6,11,13H,7-10,12H2,1-2H3;2-5,10-11,19H,6-9H2,1H3,(H,21,22);7-9H,1-6H3;3-5H,1-2H3.
What are the key properties of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine?
5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine has a molecular weight of 1177.08 g/mol, XLogP of 9.29, 5 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(3-methyl-2H-indazol-5-yl)-6-piperazin-1-ylimidazo[1,2-b]pyridazine;3-(3-methyl-1H-isoindol-5-yl)-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 158706261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).