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

C60H78BBrN8O12 — CID 157156019

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

3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane (PubChem CID 157156019) has the molecular formula C60H78BBrN8O12 and a molecular weight of 1194.04 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane
• PubChem CID: 157156019
• Molecular Formula: C60H78BBrN8O12
• Molecular Weight: 1194.04 g/mol
• Exact Mass: 1192.50
• IUPAC Name: 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1.COc1cccc(CN2CC(CO)N(c3ccc(Br)cc3)C2=O)c1
• InChI: InChI=1S/C26H30N4O5.C18H19BrN2O3.C14H23BN2O4.C2H6/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4;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;1-2/h5-13,15,22,31H,14,16-17H2,1-4H3;2-9,16,22H,10-12H2,1H3;8-9H,1-7H3;1-2H3
• InChIKey: ALUVNPBAOODTBM-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 212.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.04
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane?

The IUPAC name of 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane (CID 157156019) is 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane.

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

The canonical SMILES for 3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)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-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane?

The InChIKey is ALUVNPBAOODTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5.C18H19BrN2O3.C14H23BN2O4.C2H6/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4;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;1-2/h5-13,15,22,31H,14,16-17H2,1-4H3;2-9,16,22H,10-12H2,1H3;8-9H,1-7H3;1-2H3.

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

3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane has a molecular weight of 1194.04 g/mol, XLogP of 10.40, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane is sourced from PubChem (CID 157156019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).