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

C74H86BBrN12O13 — CID 159071706

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

3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one) (PubChem CID 159071706) has the molecular formula C74H86BBrN12O13 and a molecular weight of 1442.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one).

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one)
• PubChem CID: 159071706
• Molecular Formula: C74H86BBrN12O13
• Molecular Weight: 1442.29 g/mol
• Exact Mass: 1440.57
• IUPAC Name: 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one)
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(Br)cc3)C2=O)c1
• InChI: InChI=1S/2C21H22N4O3.C18H19BrN2O3.C14H23BN2O4/c2*1-28-20-4-2-3-15(9-20)12-24-13-19(14-26)25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17;1-24-17-4-2-3-13(9-17)10-20-11-16(12-22)21(18(20)23)15-7-5-14(19)6-8-15;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*2-11,19,26H,12-14H2,1H3,(H,22,23);2-9,16,22H,10-12H2,1H3;8-9H,1-7H3
• InChIKey: JZSPVQJZFRLRSG-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 278.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.29
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one)?

The IUPAC name of 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one) (CID 159071706) is 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one).

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

The canonical SMILES for 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one) is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(Br)cc3)C2=O)c1.

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

The InChIKey is JZSPVQJZFRLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N4O3.C18H19BrN2O3.C14H23BN2O4/c2*1-28-20-4-2-3-15(9-20)12-24-13-19(14-26)25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17;1-24-17-4-2-3-13(9-17)10-20-11-16(12-22)21(18(20)23)15-7-5-14(19)6-8-15;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2*2-11,19,26H,12-14H2,1H3,(H,22,23);2-9,16,22H,10-12H2,1H3;8-9H,1-7H3.

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

3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one) has a molecular weight of 1442.29 g/mol, XLogP of 11.00, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one) is sourced from PubChem (CID 159071706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).