3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane

C63H90BBrN10O6 — CID 167610720

About 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane

3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane (PubChem CID 167610720) has the molecular formula C63H90BBrN10O6 and a molecular weight of 1174.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane
• PubChem CID: 167610720
• Molecular Formula: C63H90BBrN10O6
• Molecular Weight: 1174.19 g/mol
• Exact Mass: 1172.63
• IUPAC Name: 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CCN1CCC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1.CCN1CCC(c2ccc(Br)cc2)C1
• InChI: InChI=1S/C28H37N5O2.C22H33BN4O4.C12H16BrN.CH4/c1-5-30-13-11-23(19-30)21-6-8-22(9-7-21)24-18-26-25(10-12-29-33(26)20-24)31-14-16-32(17-15-31)27(34)35-28(2,3)4;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-2-14-8-7-11(9-14)10-3-5-12(13)6-4-10;/h6-10,12,18,20,23H,5,11,13-17,19H2,1-4H3;8-9,14-15H,10-13H2,1-7H3;3-6,11H,2,7-9H2,1H3;1H4
• InChIKey: KZTDTUCEWCDANT-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 125.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.19
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane?

The IUPAC name of 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane (CID 167610720) is 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane.

What is the SMILES notation for 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane?

The canonical SMILES for 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CCN1CCC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1.CCN1CCC(c2ccc(Br)cc2)C1.

What is the InChIKey of 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane?

The InChIKey is KZTDTUCEWCDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2.C22H33BN4O4.C12H16BrN.CH4/c1-5-30-13-11-23(19-30)21-6-8-22(9-7-21)24-18-26-25(10-12-29-33(26)20-24)31-14-16-32(17-15-31)27(34)35-28(2,3)4;1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-2-14-8-7-11(9-14)10-3-5-12(13)6-4-10;/h6-10,12,18,20,23H,5,11,13-17,19H2,1-4H3;8-9,14-15H,10-13H2,1-7H3;3-6,11H,2,7-9H2,1H3;1H4.

What are the key properties of 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane?

3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane has a molecular weight of 1174.19 g/mol, XLogP of 11.45, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-ethylpyrrolidine;tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 167610720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).