[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone

C24H17Cl2N3O3 — CID 99797634

About [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone

[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 99797634) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
• PubChem CID: 99797634
• Molecular Formula: C24H17Cl2N3O3
• Molecular Weight: 466.32 g/mol
• Exact Mass: 465.06
• IUPAC Name: [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
• SMILES: COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc12
• InChI: InChI=1S/C24H17Cl2N3O3/c1-31-20-8-3-6-15-12-17(23(26)27-22(15)20)19-13-18(14-5-2-7-16(25)11-14)28-29(19)24(30)21-9-4-10-32-21/h2-12,19H,13H2,1H3/t19-/m1/s1
• InChIKey: SBBCDPYPOQJFOV-LJQANCHMSA-N
• XLogP: 6.13
• TPSA: 67.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.32
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?

The IUPAC name of [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 99797634) is [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

What is the SMILES notation for [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?

The canonical SMILES for [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc12.

What is the InChIKey of [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?

The InChIKey is SBBCDPYPOQJFOV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c1-31-20-8-3-6-15-12-17(23(26)27-22(15)20)19-13-18(14-5-2-7-16(25)11-14)28-29(19)24(30)21-9-4-10-32-21/h2-12,19H,13H2,1H3/t19-/m1/s1.

What are the key properties of [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?

[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 466.32 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 99797634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).