5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium

C27H28F2N3O2+ — CID 156879840

About 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium

5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium (PubChem CID 156879840) has the molecular formula C27H28F2N3O2+ and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium
• PubChem CID: 156879840
• Molecular Formula: C27H28F2N3O2+
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium
• SMILES: C[n+]1cc2cc3c(cnn3C3CCCCO3)cc2c(-c2ccc(F)c(F)c2)c1C1CCOCC1
• InChI: InChI=1S/C27H28F2N3O2/c1-31-16-20-14-24-19(15-30-32(24)25-4-2-3-9-34-25)12-21(20)26(18-5-6-22(28)23(29)13-18)27(31)17-7-10-33-11-8-17/h5-6,12-17,25H,2-4,7-11H2,1H3/q+1
• InChIKey: GJRBYOIIAYSCEF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 40.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium?

The IUPAC name of 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium (CID 156879840) is 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium.

What is the SMILES notation for 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium?

The canonical SMILES for 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium is C[n+]1cc2cc3c(cnn3C3CCCCO3)cc2c(-c2ccc(F)c(F)c2)c1C1CCOCC1.

What is the InChIKey of 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium?

The InChIKey is GJRBYOIIAYSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N3O2/c1-31-16-20-14-24-19(15-30-32(24)25-4-2-3-9-34-25)12-21(20)26(18-5-6-22(28)23(29)13-18)27(31)17-7-10-33-11-8-17/h5-6,12-17,25H,2-4,7-11H2,1H3/q+1.

What are the key properties of 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium?

5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium has a molecular weight of 464.54 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-7-methyl-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-7-ium is sourced from PubChem (CID 156879840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).