3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole

C73H123BBrN9O4 — CID 158932590

About 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole

3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole (PubChem CID 158932590) has the molecular formula C73H123BBrN9O4 and a molecular weight of 1281.56 g/mol. Its IUPAC name is 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole.

Molecular Properties

• Compound Name: 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole
• PubChem CID: 158932590
• Molecular Formula: C73H123BBrN9O4
• Molecular Weight: 1281.56 g/mol
• Exact Mass: 1279.90
• IUPAC Name: 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole
• SMILES: C.CC.CC.CC.CCO.CCn1c(C)c(C)c(B2OC(C)(C)C(C)(C)O2)c1C.CCn1c(C)c(C)c(Br)c1C.CCn1c(C)cc(C)c1C.CCn1nc(C)c(-c2ccc(N3CCc4cccc(C(=O)NC)c4C3)nc2C)c1C.Cc1cc(C)c(C)[nH]1
• InChI: InChI=1S/C24H29N5O.C15H26BNO2.C9H14BrN.C9H15N.C7H11N.C2H6O.3C2H6.CH4/c1-6-29-17(4)23(16(3)27-29)19-10-11-22(26-15(19)2)28-13-12-18-8-7-9-20(21(18)14-28)24(30)25-5;1-9-17-11(3)10(2)13(12(17)4)16-18-14(5,6)15(7,8)19-16;1-5-11-7(3)6(2)9(10)8(11)4;1-5-10-8(3)6-7(2)9(10)4;1-5-4-6(2)8-7(5)3;1-2-3;3*1-2;/h7-11H,6,12-14H2,1-5H3,(H,25,30);9H2,1-8H3;5H2,1-4H3;6H,5H2,1-4H3;4,8H,1-3H3;3H,2H2,1H3;3*1-2H3;1H4
• InChIKey: JJGFAQQSYUMPNV-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 132.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.56
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole?

The IUPAC name of 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole (CID 158932590) is 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole.

What is the SMILES notation for 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole?

The canonical SMILES for 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole is C.CC.CC.CC.CCO.CCn1c(C)c(C)c(B2OC(C)(C)C(C)(C)O2)c1C.CCn1c(C)c(C)c(Br)c1C.CCn1c(C)cc(C)c1C.CCn1nc(C)c(-c2ccc(N3CCc4cccc(C(=O)NC)c4C3)nc2C)c1C.Cc1cc(C)c(C)[nH]1.

What is the InChIKey of 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole?

The InChIKey is JJGFAQQSYUMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.C15H26BNO2.C9H14BrN.C9H15N.C7H11N.C2H6O.3C2H6.CH4/c1-6-29-17(4)23(16(3)27-29)19-10-11-22(26-15(19)2)28-13-12-18-8-7-9-20(21(18)14-28)24(30)25-5;1-9-17-11(3)10(2)13(12(17)4)16-18-14(5,6)15(7,8)19-16;1-5-11-7(3)6(2)9(10)8(11)4;1-5-10-8(3)6-7(2)9(10)4;1-5-4-6(2)8-7(5)3;1-2-3;3*1-2;/h7-11H,6,12-14H2,1-5H3,(H,25,30);9H2,1-8H3;5H2,1-4H3;6H,5H2,1-4H3;4,8H,1-3H3;3H,2H2,1H3;3*1-2H3;1H4.

What are the key properties of 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole?

3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole has a molecular weight of 1281.56 g/mol, XLogP of 17.83, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-ethyl-2,4,5-trimethylpyrrole;ethane;ethanol;2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6-methyl-2-pyridinyl]-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;1-ethyl-2,3,5-trimethylpyrrole;1-ethyl-2,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole;methane;2,3,5-trimethyl-1H-pyrrole is sourced from PubChem (CID 158932590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).