1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C24H24ClN3O4 — CID 1410232

About 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 1410232) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 1410232
• Molecular Formula: C24H24ClN3O4
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc2cc(OC)ccc2nc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-5-23(29)28-20(13-19(27-28)14-6-9-21(31-3)22(12-14)32-4)17-11-15-10-16(30-2)7-8-18(15)26-24(17)25/h6-12,20H,5,13H2,1-4H3/t20-/m0/s1
• InChIKey: BABVTRUHLOKXDZ-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 73.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	5.00
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 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 1410232) is 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc2cc(OC)ccc2nc1Cl.

What is the InChIKey of 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The InChIKey is BABVTRUHLOKXDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-5-23(29)28-20(13-19(27-28)14-6-9-21(31-3)22(12-14)32-4)17-11-15-10-16(30-2)7-8-18(15)26-24(17)25/h6-12,20H,5,13H2,1-4H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 453.93 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 1410232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).