3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid

C25H28FN3O3 — CID 162055926

About 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid

3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 162055926) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 162055926
• Molecular Formula: C25H28FN3O3
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.21
• IUPAC Name: 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)n2nccc2CCCc2ccc3c(n2)CCCC3)cc1F
• InChI: InChI=1S/C25H28FN3O3/c1-32-24-12-10-18(15-21(24)26)23(16-25(30)31)29-20(13-14-27-29)7-4-6-19-11-9-17-5-2-3-8-22(17)28-19/h9-15,23H,2-8,16H2,1H3,(H,30,31)
• InChIKey: YZEGMLGPRMIWDM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid (CID 162055926) is 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid is COc1ccc(C(CC(=O)O)n2nccc2CCCc2ccc3c(n2)CCCC3)cc1F.

What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The InChIKey is YZEGMLGPRMIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-32-24-12-10-18(15-21(24)26)23(16-25(30)31)29-20(13-14-27-29)7-4-6-19-11-9-17-5-2-3-8-22(17)28-19/h9-15,23H,2-8,16H2,1H3,(H,30,31).

What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 162055926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).