7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C59H67B2BrCl2N16O7S — CID 161059911

About 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161059911) has the molecular formula C59H67B2BrCl2N16O7S and a molecular weight of 1316.79 g/mol. Its IUPAC name is 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 161059911
• Molecular Formula: C59H67B2BrCl2N16O7S
• Molecular Weight: 1316.79 g/mol
• Exact Mass: 1314.38
• IUPAC Name: 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(CCn3ccnc3)c2)OC1(C)C.Cc1ccc(S(=O)(=O)OCCn2ccnc2)cc1.Clc1ccc2ncc(-c3cnn(CCn4ccnc4)c3)cc2n1.Clc1ccc2ncc(Br)cc2n1
• InChI: InChI=1S/C16H13ClN6.C14H21BN4O2.C12H14N2O3S.C9H15BN2O2.C8H4BrClN2/c17-16-2-1-14-15(21-16)7-12(8-19-14)13-9-20-23(10-13)6-5-22-4-3-18-11-22;1-13(2)14(3,4)21-15(20-13)12-9-17-19(10-12)8-7-18-6-5-16-11-18;1-11-2-4-12(5-3-11)18(15,16)17-9-8-14-7-6-13-10-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;9-5-3-7-6(11-4-5)1-2-8(10)12-7/h1-4,7-11H,5-6H2;5-6,9-11H,7-8H2,1-4H3;2-7,10H,8-9H2,1H3;5-6H,1-4H3,(H,11,12);1-4H
• InChIKey: UDGLHYPRAGCJAU-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 249.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.79
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161059911) is 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(CCn3ccnc3)c2)OC1(C)C.Cc1ccc(S(=O)(=O)OCCn2ccnc2)cc1.Clc1ccc2ncc(-c3cnn(CCn4ccnc4)c3)cc2n1.Clc1ccc2ncc(Br)cc2n1.

What is the InChIKey of 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is UDGLHYPRAGCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6.C14H21BN4O2.C12H14N2O3S.C9H15BN2O2.C8H4BrClN2/c17-16-2-1-14-15(21-16)7-12(8-19-14)13-9-20-23(10-13)6-5-22-4-3-18-11-22;1-13(2)14(3,4)21-15(20-13)12-9-17-19(10-12)8-7-18-6-5-16-11-18;1-11-2-4-12(5-3-11)18(15,16)17-9-8-14-7-6-13-10-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;9-5-3-7-6(11-4-5)1-2-8(10)12-7/h1-4,7-11H,5-6H2;5-6,9-11H,7-8H2,1-4H3;2-7,10H,8-9H2,1H3;5-6H,1-4H3,(H,11,12);1-4H.

What are the key properties of 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1316.79 g/mol, XLogP of 9.47, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161059911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).