5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C30H34BBr2IN8O2 — CID 158318025

About 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158318025) has the molecular formula C30H34BBr2IN8O2 and a molecular weight of 836.18 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158318025
• Molecular Formula: C30H34BBr2IN8O2
• Molecular Weight: 836.18 g/mol
• Exact Mass: 834.03
• IUPAC Name: 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2nn(C)c3ccc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cn1nc(I)c2cc(Br)ccc21
• InChI: InChI=1S/C12H11BrN4.C10H17BN2O2.C8H6BrIN2/c1-16-7-8(6-14-16)12-10-5-9(13)3-4-11(10)17(2)15-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-7-3-2-5(9)4-6(7)8(10)11-12/h3-7H,1-2H3;6-7H,1-5H3;2-4H,1H3
• InChIKey: GOMVJCMTIDJDTJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 89.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.18
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158318025) is 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2nn(C)c3ccc(Br)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cn1nc(I)c2cc(Br)ccc21.

What is the InChIKey of 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is GOMVJCMTIDJDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4.C10H17BN2O2.C8H6BrIN2/c1-16-7-8(6-14-16)12-10-5-9(13)3-4-11(10)17(2)15-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-12-7-3-2-5(9)4-6(7)8(10)11-12/h3-7H,1-2H3;6-7H,1-5H3;2-4H,1H3.

What are the key properties of 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 836.18 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158318025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).