6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid

C25H23ClFN3O4 — CID 155903578

About 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid

6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid (PubChem CID 155903578) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
• PubChem CID: 155903578
• Molecular Formula: C25H23ClFN3O4
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.14
• IUPAC Name: 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
• SMILES: COc1ccc2cc(C3CC(c4ccc(F)cc4)=NN3C(=O)CCCCC(=O)O)c(Cl)nc2c1
• InChI: InChI=1S/C25H23ClFN3O4/c1-34-18-11-8-16-12-19(25(26)28-20(16)13-18)22-14-21(15-6-9-17(27)10-7-15)29-30(22)23(31)4-2-3-5-24(32)33/h6-13,22H,2-5,14H2,1H3,(H,32,33)
• InChIKey: WWQNSAQMGZIZFS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid?

The IUPAC name of 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid (CID 155903578) is 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid.

What is the SMILES notation for 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid?

The canonical SMILES for 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid is COc1ccc2cc(C3CC(c4ccc(F)cc4)=NN3C(=O)CCCCC(=O)O)c(Cl)nc2c1.

What is the InChIKey of 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid?

The InChIKey is WWQNSAQMGZIZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c1-34-18-11-8-16-12-19(25(26)28-20(16)13-18)22-14-21(15-6-9-17(27)10-7-15)29-30(22)23(31)4-2-3-5-24(32)33/h6-13,22H,2-5,14H2,1H3,(H,32,33).

What are the key properties of 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid?

6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid has a molecular weight of 483.93 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid is sourced from PubChem (CID 155903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).