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

C20H20BBrCl2N4O2 — CID 158444828

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

5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (PubChem CID 158444828) has the molecular formula C20H20BBrCl2N4O2 and a molecular weight of 510.03 g/mol. Its IUPAC name is 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
• PubChem CID: 158444828
• Molecular Formula: C20H20BBrCl2N4O2
• Molecular Weight: 510.03 g/mol
• Exact Mass: 508.02
• IUPAC Name: 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
• SMILES: CC1(C)OB(c2ccc3n[nH]c(Cl)c3c2)OC1(C)C.Clc1[nH]nc2ccc(Br)cc12
• InChI: InChI=1S/C13H16BClN2O2.C7H4BrClN2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10;8-4-1-2-6-5(3-4)7(9)11-10-6/h5-7H,1-4H3,(H,16,17);1-3H,(H,10,11)
• InChIKey: HDGMMKYUXZMCAH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (CID 158444828) is 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.

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

The canonical SMILES for 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is CC1(C)OB(c2ccc3n[nH]c(Cl)c3c2)OC1(C)C.Clc1[nH]nc2ccc(Br)cc12.

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

The InChIKey is HDGMMKYUXZMCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClN2O2.C7H4BrClN2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10;8-4-1-2-6-5(3-4)7(9)11-10-6/h5-7H,1-4H3,(H,16,17);1-3H,(H,10,11).

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

5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole has a molecular weight of 510.03 g/mol, XLogP of 5.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-2H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is sourced from PubChem (CID 158444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).