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

C22H16ClN3O3 — CID 4589845

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

[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (PubChem CID 4589845) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
• PubChem CID: 4589845
• Molecular Formula: C22H16ClN3O3
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.09
• IUPAC Name: [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
• SMILES: Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)c3ccco3)c(Cl)nc12
• InChI: InChI=1S/C22H16ClN3O3/c1-13-5-2-6-14-11-15(21(23)24-20(13)14)17-12-16(18-7-3-9-28-18)25-26(17)22(27)19-8-4-10-29-19/h2-11,17H,12H2,1H3
• InChIKey: XMWUUFDVCXZUJF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	5.37
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 [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone?

The IUPAC name of [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone (CID 4589845) is [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone.

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

The canonical SMILES for [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)c3ccco3)c(Cl)nc12.

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

The InChIKey is XMWUUFDVCXZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-13-5-2-6-14-11-15(21(23)24-20(13)14)17-12-16(18-7-3-9-28-18)25-26(17)22(27)19-8-4-10-29-19/h2-11,17H,12H2,1H3.

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

[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 405.84 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 4589845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).