2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H20ClN3O4 — CID 18281120

About 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 18281120) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 18281120
• Molecular Formula: C23H20ClN3O4
• Molecular Weight: 437.88 g/mol
• Exact Mass: 437.11
• IUPAC Name: 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CO/N=C/c3ccc(Cl)cc3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C23H20ClN3O4/c1-29-19-10-6-17(7-11-19)20-13-21(22-3-2-12-30-22)27(26-20)23(28)15-31-25-14-16-4-8-18(24)9-5-16/h2-12,14,21H,13,15H2,1H3/b25-14+
• InChIKey: MRNFHKGSZJOQEU-AFUMVMLFSA-N
• XLogP: 4.67
• TPSA: 76.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.88
LogP ≤ 5	4.67
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-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 18281120) is 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CO/N=C/c3ccc(Cl)cc3)C(c3ccco3)C2)cc1.

What is the InChIKey of 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is MRNFHKGSZJOQEU-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-29-19-10-6-17(7-11-19)20-13-21(22-3-2-12-30-22)27(26-20)23(28)15-31-25-14-16-4-8-18(24)9-5-16/h2-12,14,21H,13,15H2,1H3/b25-14+.

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

2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 437.88 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 18281120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).