3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C51H56BBrN8O8 — CID 158849563

About 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 158849563) has the molecular formula C51H56BBrN8O8 and a molecular weight of 999.77 g/mol. Its IUPAC name is 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• PubChem CID: 158849563
• Molecular Formula: C51H56BBrN8O8
• Molecular Weight: 999.77 g/mol
• Exact Mass: 998.35
• IUPAC Name: 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cc(N2CC(=O)N(Cc3ccccc3)C2=O)ccc1-c1cn[nH]c1.Cc1cc(N2CC(=O)N(Cc3ccccc3)C2=O)ccc1Br
• InChI: InChI=1S/C20H18N4O2.C17H15BrN2O2.C14H23BN2O4/c1-14-9-17(7-8-18(14)16-10-21-22-11-16)23-13-19(25)24(20(23)26)12-15-5-3-2-4-6-15;1-12-9-14(7-8-15(12)18)19-11-16(21)20(17(19)22)10-13-5-3-2-4-6-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-11H,12-13H2,1H3,(H,21,22);2-9H,10-11H2,1H3;8-9H,1-7H3
• InChIKey: IZGSXLYDVJOBBI-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 172.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.77
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The IUPAC name of 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 158849563) is 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

What is the SMILES notation for 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The canonical SMILES for 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cc(N2CC(=O)N(Cc3ccccc3)C2=O)ccc1-c1cn[nH]c1.Cc1cc(N2CC(=O)N(Cc3ccccc3)C2=O)ccc1Br.

What is the InChIKey of 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The InChIKey is IZGSXLYDVJOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C17H15BrN2O2.C14H23BN2O4/c1-14-9-17(7-8-18(14)16-10-21-22-11-16)23-13-19(25)24(20(23)26)12-15-5-3-2-4-6-15;1-12-9-14(7-8-15(12)18)19-11-16(21)20(17(19)22)10-13-5-3-2-4-6-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-11H,12-13H2,1H3,(H,21,22);2-9H,10-11H2,1H3;8-9H,1-7H3.

What are the key properties of 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 999.77 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-(4-bromo-3-methylphenyl)imidazolidine-2,4-dione;3-benzyl-1-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 158849563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).