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

C26H25ClIN3O4 — CID 155903582

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

6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid (PubChem CID 155903582) has the molecular formula C26H25ClIN3O4 and a molecular weight of 605.86 g/mol. Its IUPAC name is 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
• PubChem CID: 155903582
• Molecular Formula: C26H25ClIN3O4
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.06
• IUPAC Name: 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid
• SMILES: CCOc1ccc2cc(C3CC(c4cccc(I)c4)=NN3C(=O)CCCCC(=O)O)c(Cl)nc2c1
• InChI: InChI=1S/C26H25ClIN3O4/c1-2-35-19-11-10-17-13-20(26(27)29-21(17)14-19)23-15-22(16-6-5-7-18(28)12-16)30-31(23)24(32)8-3-4-9-25(33)34/h5-7,10-14,23H,2-4,8-9,15H2,1H3,(H,33,34)
• InChIKey: CPIMEEJKEMFINC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	6.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid (CID 155903582) is 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid is CCOc1ccc2cc(C3CC(c4cccc(I)c4)=NN3C(=O)CCCCC(=O)O)c(Cl)nc2c1.

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

The InChIKey is CPIMEEJKEMFINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClIN3O4/c1-2-35-19-11-10-17-13-20(26(27)29-21(17)14-19)23-15-22(16-6-5-7-18(28)12-16)30-31(23)24(32)8-3-4-9-25(33)34/h5-7,10-14,23H,2-4,8-9,15H2,1H3,(H,33,34).

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

6-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid has a molecular weight of 605.86 g/mol, XLogP of 6.21, 9 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-ethoxyquinolin-3-yl)-5-(3-iodophenyl)-3,4-dihydropyrazol-2-yl]-6-oxohexanoic acid is sourced from PubChem (CID 155903582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).