2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid

C25H24FN3O4 — CID 156879538

About 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid

2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid (PubChem CID 156879538) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
• PubChem CID: 156879538
• Molecular Formula: C25H24FN3O4
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
• SMILES: CC(C)c1nc(OC2CC(OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C25H24FN3O4/c1-13(2)24-23(14-3-5-16(26)6-4-14)19-7-15-11-27-29-21(15)10-20(19)25(28-24)33-18-8-17(9-18)32-12-22(30)31/h3-7,10-11,13,17-18H,8-9,12H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: XQDWDRRXDFEECU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?

The IUPAC name of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid (CID 156879538) is 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid.

What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?

The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid is CC(C)c1nc(OC2CC(OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.

What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?

The InChIKey is XQDWDRRXDFEECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-13(2)24-23(14-3-5-16(26)6-4-14)19-7-15-11-27-29-21(15)10-20(19)25(28-24)33-18-8-17(9-18)32-12-22(30)31/h3-7,10-11,13,17-18H,8-9,12H2,1-2H3,(H,27,29)(H,30,31).

What are the key properties of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?

2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid has a molecular weight of 449.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 156879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).