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

C51H58BBrF2N8O6 — CID 158808416

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

1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (PubChem CID 158808416) has the molecular formula C51H58BBrF2N8O6 and a molecular weight of 1007.79 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
• PubChem CID: 158808416
• Molecular Formula: C51H58BBrF2N8O6
• Molecular Weight: 1007.79 g/mol
• Exact Mass: 1006.37
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1-c1cn[nH]c1.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1Br
• InChI: InChI=1S/C20H19FN4O.C17H16BrFN2O.C14H23BN2O4/c1-14-9-18(5-6-19(14)16-11-22-23-12-16)25-8-7-24(20(25)26)13-15-3-2-4-17(21)10-15;1-12-9-15(5-6-16(12)18)21-8-7-20(17(21)22)11-13-3-2-4-14(19)10-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-6,9-12H,7-8,13H2,1H3,(H,22,23);2-6,9-10H,7-8,11H2,1H3;8-9H,1-7H3
• InChIKey: IUJIGTIKYKCSHQ-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.79
LogP ≤ 5	10.27
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 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (CID 158808416) is 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.

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

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1-c1cn[nH]c1.Cc1cc(N2CCN(Cc3cccc(F)c3)C2=O)ccc1Br.

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

The InChIKey is IUJIGTIKYKCSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O.C17H16BrFN2O.C14H23BN2O4/c1-14-9-18(5-6-19(14)16-11-22-23-12-16)25-8-7-24(20(25)26)13-15-3-2-4-17(21)10-15;1-12-9-15(5-6-16(12)18)21-8-7-20(17(21)22)11-13-3-2-4-14(19)10-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-6,9-12H,7-8,13H2,1H3,(H,22,23);2-6,9-10H,7-8,11H2,1H3;8-9H,1-7H3.

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

1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one has a molecular weight of 1007.79 g/mol, XLogP of 10.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-3-[(3-fluorophenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-fluorophenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 158808416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).