2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

C102H122B3BrCl4N20O17 — CID 159769507

About 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 159769507) has the molecular formula C102H122B3BrCl4N20O17 and a molecular weight of 2154.37 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

• Compound Name: 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
• PubChem CID: 159769507
• Molecular Formula: C102H122B3BrCl4N20O17
• Molecular Weight: 2154.37 g/mol
• Exact Mass: 2150.75
• IUPAC Name: 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
• SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnn(CC(=O)N5CCNCC5)c4)ccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Cl)ccnc32)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC1(C)COB(c2ccnc3c2cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)OC1.O=C(Cn1cc(Br)cn1)N1CCNCC1
• InChI: InChI=1S/C32H35ClN8O4.C28H32BClN4O5.C23H22Cl2N4O3.C10H20B2O4.C9H13BrN4O/c1-32(2)19-39(20-32)28(43)18-41-29-25(13-26(31(41)45)30(44)36-14-21-3-5-23(33)6-4-21)24(7-8-35-29)22-15-37-40(16-22)17-27(42)38-11-9-34-10-12-38;1-27(2)14-33(15-27)23(35)13-34-24-20(22(9-10-31-24)29-38-16-28(3,4)17-39-29)11-21(26(34)37)25(36)32-12-18-5-7-19(30)8-6-18;1-23(2)12-28(13-23)19(30)11-29-20-16(18(25)7-8-26-20)9-17(22(29)32)21(31)27-10-14-3-5-15(24)6-4-14;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;10-8-5-12-14(6-8)7-9(15)13-3-1-11-2-4-13/h3-8,13,15-16,34H,9-12,14,17-20H2,1-2H3,(H,36,44);5-11H,12-17H2,1-4H3,(H,32,36);3-9H,10-13H2,1-2H3,(H,27,31);5-8H2,1-4H3;5-6,11H,1-4,7H2
• InChIKey: NFXYKQKRTVQQPY-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 408.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2154.37
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?

The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 159769507) is 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane.

What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?

The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnn(CC(=O)N5CCNCC5)c4)ccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Cl)ccnc32)C1.CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC1(C)COB(c2ccnc3c2cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)OC1.O=C(Cn1cc(Br)cn1)N1CCNCC1.

What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?

The InChIKey is NFXYKQKRTVQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O4.C28H32BClN4O5.C23H22Cl2N4O3.C10H20B2O4.C9H13BrN4O/c1-32(2)19-39(20-32)28(43)18-41-29-25(13-26(31(41)45)30(44)36-14-21-3-5-23(33)6-4-21)24(7-8-35-29)22-15-37-40(16-22)17-27(42)38-11-9-34-10-12-38;1-27(2)14-33(15-27)23(35)13-34-24-20(22(9-10-31-24)29-38-16-28(3,4)17-39-29)11-21(26(34)37)25(36)32-12-18-5-7-19(30)8-6-18;1-23(2)12-28(13-23)19(30)11-29-20-16(18(25)7-8-26-20)9-17(22(29)32)21(31)27-10-14-3-5-15(24)6-4-14;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;10-8-5-12-14(6-8)7-9(15)13-3-1-11-2-4-13/h3-8,13,15-16,34H,9-12,14,17-20H2,1-2H3,(H,36,44);5-11H,12-17H2,1-4H3,(H,32,36);3-9H,10-13H2,1-2H3,(H,27,31);5-8H2,1-4H3;5-6,11H,1-4,7H2.

What are the key properties of 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane?

2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 2154.37 g/mol, XLogP of 9.53, 22 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;5-chloro-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]-1,8-naphthyridine-3-carboxamide;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 159769507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).