2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H21N3O4 — CID 7644232

About 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7644232) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 7644232
• Molecular Formula: C23H21N3O4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C23H21N3O4/c1-28-19-11-9-18(10-12-19)20-14-21(22-8-5-13-29-22)26(25-20)23(27)16-30-24-15-17-6-3-2-4-7-17/h2-13,15,21H,14,16H2,1H3/b24-15-/t21-/m0/s1
• InChIKey: DUXQVYHLJMVNHY-UCHNXLLDSA-N
• XLogP: 4.02
• TPSA: 76.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7644232) is 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CO/N=C\c3ccccc3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is DUXQVYHLJMVNHY-UCHNXLLDSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-28-19-11-9-18(10-12-19)20-14-21(22-8-5-13-29-22)26(25-20)23(27)16-30-24-15-17-6-3-2-4-7-17/h2-13,15,21H,14,16H2,1H3/b24-15-/t21-/m0/s1.

What are the key properties of 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 403.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-benzylideneamino]oxy-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7644232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).