6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole

C45H42BBrN8O2 — CID 161485425

About 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole

6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole (PubChem CID 161485425) has the molecular formula C45H42BBrN8O2 and a molecular weight of 817.60 g/mol. Its IUPAC name is 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole.

Molecular Properties

• Compound Name: 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole
• PubChem CID: 161485425
• Molecular Formula: C45H42BBrN8O2
• Molecular Weight: 817.60 g/mol
• Exact Mass: 816.27
• IUPAC Name: 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole
• SMILES: Brc1ccc2cn[nH]c2c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4cn[nH]c4c3)cn2)cc1
• InChI: InChI=1S/C29H22N4.C9H15BN2O2.C7H5BrN2/c1-4-10-25(11-5-1)29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)33-21-24(20-31-33)22-16-17-23-19-30-32-28(23)18-22;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-6-2-1-5-4-9-10-7(5)3-6/h1-21H,(H,30,32);5-6H,1-4H3,(H,11,12);1-4H,(H,9,10)
• InChIKey: WEXKACSZGWMDNC-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 122.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.60
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole?

The IUPAC name of 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole (CID 161485425) is 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole.

What is the SMILES notation for 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole?

The canonical SMILES for 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole is Brc1ccc2cn[nH]c2c1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4cn[nH]c4c3)cn2)cc1.

What is the InChIKey of 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole?

The InChIKey is WEXKACSZGWMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4.C9H15BN2O2.C7H5BrN2/c1-4-10-25(11-5-1)29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)33-21-24(20-31-33)22-16-17-23-19-30-32-28(23)18-22;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-6-2-1-5-4-9-10-7(5)3-6/h1-21H,(H,30,32);5-6H,1-4H3,(H,11,12);1-4H,(H,9,10).

What are the key properties of 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole?

6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole has a molecular weight of 817.60 g/mol, XLogP of 9.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;6-(1-tritylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 161485425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).