1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C23H21ClFN3O2 — CID 96533971

About 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 96533971) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 96533971
• Molecular Formula: C23H21ClFN3O2
• Molecular Weight: 425.89 g/mol
• Exact Mass: 425.13
• IUPAC Name: 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: CCOc1ccc2cc([C@@H]3CC(c4ccc(F)cc4)=NN3C(=O)CC)c(Cl)nc2c1
• InChI: InChI=1S/C23H21ClFN3O2/c1-3-22(29)28-21(13-20(27-28)14-5-8-16(25)9-6-14)18-11-15-7-10-17(30-4-2)12-19(15)26-23(18)24/h5-12,21H,3-4,13H2,1-2H3/t21-/m0/s1
• InChIKey: CWFAMURIWMCQIM-NRFANRHFSA-N
• XLogP: 5.51
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.89
LogP ≤ 5	5.51
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-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 96533971) is 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCOc1ccc2cc([C@@H]3CC(c4ccc(F)cc4)=NN3C(=O)CC)c(Cl)nc2c1.

What is the InChIKey of 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The InChIKey is CWFAMURIWMCQIM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-3-22(29)28-21(13-20(27-28)14-5-8-16(25)9-6-14)18-11-15-7-10-17(30-4-2)12-19(15)26-23(18)24/h5-12,21H,3-4,13H2,1-2H3/t21-/m0/s1.

What are the key properties of 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 425.89 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 96533971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).