1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C28H37BN4O4 — CID 156792624

About 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 156792624) has the molecular formula C28H37BN4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 156792624
• Molecular Formula: C28H37BN4O4
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.29
• IUPAC Name: 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC1(C)OB(c2ccc3c(c2)c(/C=C/c2cnn(C4CCOCC4)c2)nn3C2CCCCO2)OC1(C)C
• InChI: InChI=1S/C28H37BN4O4/c1-27(2)28(3,4)37-29(36-27)21-9-11-25-23(17-21)24(31-33(25)26-7-5-6-14-35-26)10-8-20-18-30-32(19-20)22-12-15-34-16-13-22/h8-11,17-19,22,26H,5-7,12-16H2,1-4H3/b10-8+
• InChIKey: XQVFVUKGDCMXFJ-CSKARUKUSA-N
• XLogP: 4.75
• TPSA: 72.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 156792624) is 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3c(c2)c(/C=C/c2cnn(C4CCOCC4)c2)nn3C2CCCCO2)OC1(C)C.

What is the InChIKey of 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is XQVFVUKGDCMXFJ-CSKARUKUSA-N. The full InChI is InChI=1S/C28H37BN4O4/c1-27(2)28(3,4)37-29(36-27)21-9-11-25-23(17-21)24(31-33(25)26-7-5-6-14-35-26)10-8-20-18-30-32(19-20)22-12-15-34-16-13-22/h8-11,17-19,22,26H,5-7,12-16H2,1-4H3/b10-8+.

What are the key properties of 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 504.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 156792624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).