1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol

C28H36BBrCl2N4O4 — CID 161196199

About 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol

1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol (PubChem CID 161196199) has the molecular formula C28H36BBrCl2N4O4 and a molecular weight of 654.24 g/mol. Its IUPAC name is 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
• PubChem CID: 161196199
• Molecular Formula: C28H36BBrCl2N4O4
• Molecular Weight: 654.24 g/mol
• Exact Mass: 652.14
• IUPAC Name: 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.CC(C)(O)Cn1cc2c(Cl)c(Br)ccc2n1
• InChI: InChI=1S/C17H24BClN2O3.C11H12BrClN2O/c1-15(2,22)10-21-9-11-13(20-21)8-7-12(14(11)19)18-23-16(3,4)17(5,6)24-18;1-11(2,16)6-15-5-7-9(14-15)4-3-8(12)10(7)13/h7-9,22H,10H2,1-6H3;3-5,16H,6H2,1-2H3
• InChIKey: UUJGVRPWOGLETN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 94.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.24
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol (CID 161196199) is 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.CC(C)(O)Cn1cc2c(Cl)c(Br)ccc2n1.

What is the InChIKey of 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?

The InChIKey is UUJGVRPWOGLETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClN2O3.C11H12BrClN2O/c1-15(2,22)10-21-9-11-13(20-21)8-7-12(14(11)19)18-23-16(3,4)17(5,6)24-18;1-11(2,16)6-15-5-7-9(14-15)4-3-8(12)10(7)13/h7-9,22H,10H2,1-6H3;3-5,16H,6H2,1-2H3.

What are the key properties of 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol?

1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol has a molecular weight of 654.24 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-4-chloroindazol-2-yl)-2-methylpropan-2-ol;1-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 161196199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).