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

C23H22ClN3O2 — CID 1387602

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

1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 1387602) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 1387602
• Molecular Formula: C23H22ClN3O2
• Molecular Weight: 407.90 g/mol
• Exact Mass: 407.14
• IUPAC Name: 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cc2cc(OC)ccc2nc1Cl
• InChI: InChI=1S/C23H22ClN3O2/c1-4-22(28)27-21(13-20(26-27)15-7-5-14(2)6-8-15)18-12-16-11-17(29-3)9-10-19(16)25-23(18)24/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1
• InChIKey: ZNXPRTRPIOBOBZ-OAQYLSRUSA-N
• XLogP: 5.29
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.90
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 1387602) is 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

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

The canonical SMILES for 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cc2cc(OC)ccc2nc1Cl.

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

The InChIKey is ZNXPRTRPIOBOBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-4-22(28)27-21(13-20(26-27)15-7-5-14(2)6-8-15)18-12-16-11-17(29-3)9-10-19(16)25-23(18)24/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1.

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

1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 407.90 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 1387602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).