5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium

C26H27FN3O2+ — CID 156879549

IUPAC5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESFc1ccc(-c2c(C3CCOCC3)ncc3cc4c(c[nH][n+]4C4CCCCO4)cc23)cc1
InChIInChI=1S/C26H26FN3O2/c27-21-6-4-17(5-7-21)25-22-13-20-16-29-30(24-3-1-2-10-32-24)23(20)14-19(22)15-28-26(25)18-8-11-31-12-9-18/h4-7,13-16,18,24H,1-3,8-12H2/p+1
InChIKeyAJRLBJBOLVOVOS-UHFFFAOYSA-O
MW432.52 g/mol
LogP5.40
Rot. Bonds3

About 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium

5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium (PubChem CID 156879549) has the molecular formula C26H27FN3O2+ and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium
PubChem CID156879549
Molecular FormulaC26H27FN3O2+
Molecular Weight432.52 g/mol
Exact Mass432.21
IUPAC Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESFc1ccc(-c2c(C3CCOCC3)ncc3cc4c(c[nH][n+]4C4CCCCO4)cc23)cc1
InChIInChI=1S/C26H26FN3O2/c27-21-6-4-17(5-7-21)25-22-13-20-16-29-30(24-3-1-2-10-32-24)23(20)14-19(22)15-28-26(25)18-8-11-31-12-9-18/h4-7,13-16,18,24H,1-3,8-12H2/p+1
InChIKeyAJRLBJBOLVOVOS-UHFFFAOYSA-O
XLogP5.40
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium with MolForge

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Related Compounds

8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
CID 164624259
1'-(7-fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-6'-(1H-pyrazol-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
CID 67285098
4-[5-(oxan-4-yl)-1-(1H-pyrazol-5-yl)isoquinolin-7-yl]morpholine
CID 126489008
5-fluoro-4-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
CID 9947257
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-4-ylethenyl]indazole
CID 22479729
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(1-pyridin-2-ylethenyl)indazole
CID 22480116
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(2-pyridin-4-ylethenyl)indazole
CID 69421781
3-(4-Fluorophenyl)-1-(oxan-2-yl)-5-(2-pyridin-2-ylethenyl)indazole
CID 69422306
5-fluoro-4-[3-(2-phenylethenyl)-1H-indazol-5-yl]isoquinoline
CID 69470491
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-[(E)-2-pyridin-2-ylethenyl]indazole
CID 87827957
5-((E)-2-Cyclobutyl-2-phenyl-1-(4-((E)-2-(pyridin-3-yl)vinyl)phenyl)vinyl)-3-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 89811137
5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-6-methyl-1H-indazole
CID 90095471

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium (CID 156879549) is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The canonical SMILES for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium is Fc1ccc(-c2c(C3CCOCC3)ncc3cc4c(c[nH][n+]4C4CCCCO4)cc23)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The InChIKey is AJRLBJBOLVOVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26FN3O2/c27-21-6-4-17(5-7-21)25-22-13-20-16-29-30(24-3-1-2-10-32-24)23(20)14-19(22)15-28-26(25)18-8-11-31-12-9-18/h4-7,13-16,18,24H,1-3,8-12H2/p+1.
What are the key properties of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium has a molecular weight of 432.52 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)-2H-pyrazolo[4,3-g]isoquinolin-1-ium is sourced from PubChem (CID 156879549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).