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

C53H60BBrN8O12 — CID 159879071

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

3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 159879071) has the molecular formula C53H60BBrN8O12 and a molecular weight of 1091.82 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 159879071
• Molecular Formula: C53H60BBrN8O12
• Molecular Weight: 1091.82 g/mol
• Exact Mass: 1090.36
• IUPAC Name: 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C(=O)C2CO)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)C(=O)C2CO)c1
• InChI: InChI=1S/C21H20N4O4.C18H17BrN2O4.C14H23BN2O4/c1-29-18-4-2-3-14(9-18)12-24-19(13-26)20(27)25(21(24)28)17-7-5-15(6-8-17)16-10-22-23-11-16;1-25-15-4-2-3-12(9-15)10-20-16(11-22)17(23)21(18(20)24)14-7-5-13(19)6-8-14;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-11,19,26H,12-13H2,1H3,(H,22,23);2-9,16,22H,10-11H2,1H3;8-9H,1-7H3
• InChIKey: NTHIVGRXMXOPOW-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 231.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.82
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione (CID 159879071) is 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)C(=O)C2CO)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)C(=O)C2CO)c1.

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

The InChIKey is NTHIVGRXMXOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.C18H17BrN2O4.C14H23BN2O4/c1-29-18-4-2-3-14(9-18)12-24-19(13-26)20(27)25(21(24)28)17-7-5-15(6-8-17)16-10-22-23-11-16;1-25-15-4-2-3-12(9-15)10-20-16(11-22)17(23)21(18(20)24)14-7-5-13(19)6-8-14;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-11,19,26H,12-13H2,1H3,(H,22,23);2-9,16,22H,10-11H2,1H3;8-9H,1-7H3.

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

3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 1091.82 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159879071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).