tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C27H33BBrN5O5 — CID 159918774

About tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 159918774) has the molecular formula C27H33BBrN5O5 and a molecular weight of 598.31 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 159918774
• Molecular Formula: C27H33BBrN5O5
• Molecular Weight: 598.31 g/mol
• Exact Mass: 597.18
• IUPAC Name: tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: CC(C)(C)OC(=O)n1cc(Cn2cc(Br)ccc2=O)cn1.CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C
• InChI: InChI=1S/C14H16BrN3O3.C13H17BN2O2/c1-14(2,3)21-13(20)18-8-10(6-16-18)7-17-9-11(15)4-5-12(17)19;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h4-6,8-9H,7H2,1-3H3;5-8H,1-4H3,(H,15,16)
• InChIKey: NYDBNFNOCGOHEO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 159918774) is tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

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

The canonical SMILES for tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC(C)(C)OC(=O)n1cc(Cn2cc(Br)ccc2=O)cn1.CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.

What is the InChIKey of tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is NYDBNFNOCGOHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3.C13H17BN2O2/c1-14(2,3)21-13(20)18-8-10(6-16-18)7-17-9-11(15)4-5-12(17)19;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h4-6,8-9H,7H2,1-3H3;5-8H,1-4H3,(H,15,16).

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

tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 598.31 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5-bromo-2-oxo-1-pyridinyl)methyl]pyrazole-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 159918774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).