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

C68H76BIN16O6 — CID 158322536

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

2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158322536) has the molecular formula C68H76BIN16O6 and a molecular weight of 1351.18 g/mol. Its IUPAC name is 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158322536
• Molecular Formula: C68H76BIN16O6
• Molecular Weight: 1351.18 g/mol
• Exact Mass: 1350.53
• IUPAC Name: 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CC(=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/C31H32N8O2.C19H21IN4O2.C18H23BN4O2/c1-20(40)38-11-12-39-27(18-38)30(33-31(39)24-16-37(17-24)19-28(41)21-7-5-4-6-8-21)22-9-10-26-25(13-22)29(34-36(26)3)23-14-32-35(2)15-23;1-13(25)23-7-8-24-16(11-23)18(20)21-19(24)15-9-22(10-15)12-17(26)14-5-3-2-4-6-14;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/h4-10,13-15,24H,11-12,16-19H2,1-3H3;2-6,15H,7-12H2,1H3;7-11H,1-6H3
• InChIKey: GPAGNRLLKACYHM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 206.62 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.18
LogP ≤ 5	7.89
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 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158322536) is 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;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 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CC(=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 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is GPAGNRLLKACYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2.C19H21IN4O2.C18H23BN4O2/c1-20(40)38-11-12-39-27(18-38)30(33-31(39)24-16-37(17-24)19-28(41)21-7-5-4-6-8-21)22-9-10-26-25(13-22)29(34-36(26)3)23-14-32-35(2)15-23;1-13(25)23-7-8-24-16(11-23)18(20)21-19(24)15-9-22(10-15)12-17(26)14-5-3-2-4-6-14;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/h4-10,13-15,24H,11-12,16-19H2,1-3H3;2-6,15H,7-12H2,1H3;7-11H,1-6H3.

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

2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;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 1351.18 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-acetyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)azetidin-1-yl]-1-phenylethanone;2-[3-[7-acetyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]-1-phenylethanone;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 158322536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).