tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C33H40BBrN8O4 — CID 159402326

About tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159402326) has the molecular formula C33H40BBrN8O4 and a molecular weight of 703.45 g/mol. Its IUPAC name is tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159402326
• Molecular Formula: C33H40BBrN8O4
• Molecular Weight: 703.45 g/mol
• Exact Mass: 702.24
• IUPAC Name: tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)(C)OC(=O)n1ncc2ccc(Br)cc21.Cn1cc(-c2ccc3cn[nH]c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C12H13BrN2O2.C11H10N4.C10H17BN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15;1-15-7-10(6-13-15)8-2-3-9-5-12-14-11(9)4-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-7H,1-3H3;2-7H,1H3,(H,12,14);6-7H,1-5H3
• InChIKey: LNMQEAFYAVJQQO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 126.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.45
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159402326) is tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)OC(=O)n1ncc2ccc(Br)cc21.Cn1cc(-c2ccc3cn[nH]c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is LNMQEAFYAVJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C11H10N4.C10H17BN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15;1-15-7-10(6-13-15)8-2-3-9-5-12-14-11(9)4-8;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-7H,1-3H3;2-7H,1H3,(H,12,14);6-7H,1-5H3.

What are the key properties of tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 703.45 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromoindazole-1-carboxylate;6-(1-methylpyrazol-4-yl)-1H-indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159402326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).