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

C27H22FN3O2 — CID 166783430

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

2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid (PubChem CID 166783430) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid
• PubChem CID: 166783430
• Molecular Formula: C27H22FN3O2
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.17
• IUPAC Name: 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid
• SMILES: CC(C)c1nc(-c2ccc(CC(=O)O)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H22FN3O2/c1-15(2)26-25(17-7-9-20(28)10-8-17)21-12-19-14-29-31-23(19)13-22(21)27(30-26)18-5-3-16(4-6-18)11-24(32)33/h3-10,12-15H,11H2,1-2H3,(H,29,31)(H,32,33)
• InChIKey: HFPDMNJHKONAKI-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid (CID 166783430) is 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid is CC(C)c1nc(-c2ccc(CC(=O)O)cc2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.

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

The InChIKey is HFPDMNJHKONAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-15(2)26-25(17-7-9-20(28)10-8-17)21-12-19-14-29-31-23(19)13-22(21)27(30-26)18-5-3-16(4-6-18)11-24(32)33/h3-10,12-15H,11H2,1-2H3,(H,29,31)(H,32,33).

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

2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 166783430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).