5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C26H26ClN3O6 — CID 86820229

About 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 86820229) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• PubChem CID: 86820229
• Molecular Formula: C26H26ClN3O6
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• SMILES: COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)C(c3cc4cccc(OC)c4nc3Cl)C2)c1
• InChI: InChI=1S/C26H26ClN3O6/c1-34-17-10-16(11-18(13-17)35-2)20-14-21(30(29-20)23(31)8-5-9-24(32)33)19-12-15-6-4-7-22(36-3)25(15)28-26(19)27/h4,6-7,10-13,21H,5,8-9,14H2,1-3H3,(H,32,33)
• InChIKey: SAPGITXGCHVGDQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 110.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 86820229) is 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)C(c3cc4cccc(OC)c4nc3Cl)C2)c1.

What is the InChIKey of 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The InChIKey is SAPGITXGCHVGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-34-17-10-16(11-18(13-17)35-2)20-14-21(30(29-20)23(31)8-5-9-24(32)33)19-12-15-6-4-7-22(36-3)25(15)28-26(19)27/h4,6-7,10-13,21H,5,8-9,14H2,1-3H3,(H,32,33).

What are the key properties of 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 511.96 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 86820229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).