[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C28H24ClN3O4 — CID 97063903

About [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 97063903) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
• PubChem CID: 97063903
• Molecular Formula: C28H24ClN3O4
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.15
• IUPAC Name: [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
• SMILES: COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)c(OC)c1
• InChI: InChI=1S/C28H24ClN3O4/c1-34-19-10-12-23-18(13-19)14-22(27(29)30-23)25-16-24(21-11-9-20(35-2)15-26(21)36-3)31-32(25)28(33)17-7-5-4-6-8-17/h4-15,25H,16H2,1-3H3/t25-/m1/s1
• InChIKey: QJASYTOHEVLGLT-RUZDIDTESA-N
• XLogP: 5.91
• TPSA: 73.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.91
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 [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?

The IUPAC name of [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 97063903) is [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

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

The canonical SMILES for [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)c(OC)c1.

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

The InChIKey is QJASYTOHEVLGLT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-34-19-10-12-23-18(13-19)14-22(27(29)30-23)25-16-24(21-11-9-20(35-2)15-26(21)36-3)31-32(25)28(33)17-7-5-4-6-8-17/h4-15,25H,16H2,1-3H3/t25-/m1/s1.

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

[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 501.97 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 97063903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).