1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one

C22H22ClN3O3 — CID 99796426

About 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one

1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one (PubChem CID 99796426) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
• PubChem CID: 99796426
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
• SMILES: CCOc1cccc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc12
• InChI: InChI=1S/C22H22ClN3O3/c1-4-28-19-8-5-7-14-11-15(21(23)24-20(14)19)17-12-16(18-9-6-10-29-18)25-26(17)22(27)13(2)3/h5-11,13,17H,4,12H2,1-3H3/t17-/m0/s1
• InChIKey: NZJXIUZOPYECER-KRWDZBQOSA-N
• XLogP: 5.21
• TPSA: 67.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	5.21
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-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one (CID 99796426) is 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one is CCOc1cccc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc12.

What is the InChIKey of 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one?

The InChIKey is NZJXIUZOPYECER-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-4-28-19-8-5-7-14-11-15(21(23)24-20(14)19)17-12-16(18-9-6-10-29-18)25-26(17)22(27)13(2)3/h5-11,13,17H,4,12H2,1-3H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one?

1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one has a molecular weight of 411.89 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 99796426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).