1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C71H84BIN16O6 — CID 158805356

About 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158805356) has the molecular formula C71H84BIN16O6 and a molecular weight of 1395.27 g/mol. Its IUPAC name is 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158805356
• Molecular Formula: C71H84BIN16O6
• Molecular Weight: 1395.27 g/mol
• Exact Mass: 1394.59
• IUPAC Name: 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: C.CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(I)c2C1.Cn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
• InChI: InChI=1S/C32H34N8O2.C20H23IN4O2.C18H23BN4O2.CH4/c1-4-29(42)39-12-13-40-27(19-39)31(34-32(40)24-17-38(18-24)20-28(41)21-8-6-5-7-9-21)22-10-11-26-25(14-22)30(35-37(26)3)23-15-33-36(2)16-23;1-2-18(27)24-8-9-25-16(12-24)19(21)22-20(25)15-10-23(11-15)13-17(26)14-6-4-3-5-7-14;1-17(2)18(3,4)25-19(24-17)13-7-8-15-14(9-13)16(21-23(15)6)12-10-20-22(5)11-12;/h5-11,14-16,24H,4,12-13,17-20H2,1-3H3;3-7,15H,2,8-13H2,1H3;7-11H,1-6H3;1H4
• InChIKey: ITZUIXZLOCEGRS-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 206.62 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.27
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158805356) is 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is C.CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(I)c2C1.Cn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.

What is the InChIKey of 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is ITZUIXZLOCEGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2.C20H23IN4O2.C18H23BN4O2.CH4/c1-4-29(42)39-12-13-40-27(19-39)31(34-32(40)24-17-38(18-24)20-28(41)21-8-6-5-7-9-21)22-10-11-26-25(14-22)30(35-37(26)3)23-15-33-36(2)16-23;1-2-18(27)24-8-9-25-16(12-24)19(21)22-20(25)15-10-23(11-15)13-17(26)14-6-4-3-5-7-14;1-17(2)18(3,4)25-19(24-17)13-7-8-15-14(9-13)16(21-23(15)6)12-10-20-22(5)11-12;/h5-11,14-16,24H,4,12-13,17-20H2,1-3H3;3-7,15H,2,8-13H2,1H3;7-11H,1-6H3;1H4.

What are the key properties of 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1395.27 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-iodo-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;methane;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158805356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).