1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane

C61H76BBrN8O12 — CID 161241363

About 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane

1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane (PubChem CID 161241363) has the molecular formula C61H76BBrN8O12 and a molecular weight of 1204.04 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane
• PubChem CID: 161241363
• Molecular Formula: C61H76BBrN8O12
• Molecular Weight: 1204.04 g/mol
• Exact Mass: 1202.49
• IUPAC Name: 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane
• SMILES: C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCC1CN(Cc2ccccc2)C(=O)N1c1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1.CCC1CN(Cc2ccccc2)C(=O)N1c1ccc(Br)cc1.O=C=O.O=C=O
• InChI: InChI=1S/C26H30N4O3.C18H19BrN2O.C14H23BN2O4.2CO2.CH4/c1-5-22-18-28(16-19-9-7-6-8-10-19)24(31)30(22)23-13-11-20(12-14-23)21-15-27-29(17-21)25(32)33-26(2,3)4;1-2-16-13-20(12-14-6-4-3-5-7-14)18(22)21(16)17-10-8-15(19)9-11-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;2*2-1-3;/h6-15,17,22H,5,16,18H2,1-4H3;3-11,16H,2,12-13H2,1H3;8-9H,1-7H3;;;1H4
• InChIKey: VAAXOYGOGAFFEH-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.04
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
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 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane?

The IUPAC name of 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane (CID 161241363) is 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane.

What is the SMILES notation for 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane?

The canonical SMILES for 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane is C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCC1CN(Cc2ccccc2)C(=O)N1c1ccc(-c2cnn(C(=O)OC(C)(C)C)c2)cc1.CCC1CN(Cc2ccccc2)C(=O)N1c1ccc(Br)cc1.O=C=O.O=C=O.

What is the InChIKey of 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane?

The InChIKey is VAAXOYGOGAFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.C18H19BrN2O.C14H23BN2O4.2CO2.CH4/c1-5-22-18-28(16-19-9-7-6-8-10-19)24(31)30(22)23-13-11-20(12-14-23)21-15-27-29(17-21)25(32)33-26(2,3)4;1-2-16-13-20(12-14-6-4-3-5-7-14)18(22)21(16)17-10-8-15(19)9-11-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;2*2-1-3;/h6-15,17,22H,5,16,18H2,1-4H3;3-11,16H,2,12-13H2,1H3;8-9H,1-7H3;;;1H4.

What are the key properties of 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane?

1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane has a molecular weight of 1204.04 g/mol, XLogP of 11.66, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-bromophenyl)-4-ethylimidazolidin-2-one;tert-butyl 4-[4-(3-benzyl-5-ethyl-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;bis(carbon dioxide);methane is sourced from PubChem (CID 161241363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).