1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone

C25H18Cl3N3O3 — CID 25399663

About 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone (PubChem CID 25399663) has the molecular formula C25H18Cl3N3O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone
• PubChem CID: 25399663
• Molecular Formula: C25H18Cl3N3O3
• Molecular Weight: 514.80 g/mol
• Exact Mass: 513.04
• IUPAC Name: 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone
• SMILES: Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)c2n1
• InChI: InChI=1S/C25H18Cl3N3O3/c1-14-4-9-17-18(27)11-19(28)25(24(17)29-14)34-13-23(32)31-21(22-3-2-10-33-22)12-20(30-31)15-5-7-16(26)8-6-15/h2-11,21H,12-13H2,1H3/t21-/m1/s1
• InChIKey: IIDCXSBPJNJLFJ-OAQYLSRUSA-N
• XLogP: 6.85
• TPSA: 67.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone?

The IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone (CID 25399663) is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone.

What is the SMILES notation for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone?

The canonical SMILES for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)c2n1.

What is the InChIKey of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone?

The InChIKey is IIDCXSBPJNJLFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18Cl3N3O3/c1-14-4-9-17-18(27)11-19(28)25(24(17)29-14)34-13-23(32)31-21(22-3-2-10-33-22)12-20(30-31)15-5-7-16(26)8-6-15/h2-11,21H,12-13H2,1H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone?

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone has a molecular weight of 514.80 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyethanone is sourced from PubChem (CID 25399663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).