1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H22ClN3O3 — CID 71844184

About 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71844184) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 71844184
• Molecular Formula: C23H22ClN3O3
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.13
• IUPAC Name: 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(C)=O)C(c3cc4cc(C)ccc4nc3Cl)C2)c(OC)c1
• InChI: InChI=1S/C23H22ClN3O3/c1-13-5-8-19-15(9-13)10-18(23(24)25-19)21-12-20(26-27(21)14(2)28)17-7-6-16(29-3)11-22(17)30-4/h5-11,21H,12H2,1-4H3
• InChIKey: MYCDWCLXTABIOV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 64.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	4.91
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 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71844184) is 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cc4cc(C)ccc4nc3Cl)C2)c(OC)c1.

What is the InChIKey of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is MYCDWCLXTABIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-13-5-8-19-15(9-13)10-18(23(24)25-19)21-12-20(26-27(21)14(2)28)17-7-6-16(29-3)11-22(17)30-4/h5-11,21H,12H2,1-4H3.

What are the key properties of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 423.90 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71844184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).