[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone

C28H23Cl2N3O4 — CID 98262456

About [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone

[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone (PubChem CID 98262456) has the molecular formula C28H23Cl2N3O4 and a molecular weight of 536.42 g/mol. Its IUPAC name is [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
• PubChem CID: 98262456
• Molecular Formula: C28H23Cl2N3O4
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.11
• IUPAC Name: [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone
• SMILES: COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3cccc(Cl)c3)cc2c1
• InChI: InChI=1S/C28H23Cl2N3O4/c1-35-20-8-9-22-18(12-20)13-21(27(30)31-22)24-15-23(16-7-10-25(36-2)26(14-16)37-3)32-33(24)28(34)17-5-4-6-19(29)11-17/h4-14,24H,15H2,1-3H3/t24-/m0/s1
• InChIKey: BDHSWOUEWPEIEU-DEOSSOPVSA-N
• XLogP: 6.56
• TPSA: 73.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone?

The IUPAC name of [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone (CID 98262456) is [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone.

What is the SMILES notation for [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone?

The canonical SMILES for [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone is COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)c3cccc(Cl)c3)cc2c1.

What is the InChIKey of [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone?

The InChIKey is BDHSWOUEWPEIEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4/c1-35-20-8-9-22-18(12-20)13-21(27(30)31-22)24-15-23(16-7-10-25(36-2)26(14-16)37-3)32-33(24)28(34)17-5-4-6-19(29)11-17/h4-14,24H,15H2,1-3H3/t24-/m0/s1.

What are the key properties of [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone?

[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone has a molecular weight of 536.42 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 98262456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).