2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

C25H21ClN2O3 — CID 3118152

About 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one

2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 3118152) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
• PubChem CID: 3118152
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
• SMILES: COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C25H21ClN2O3/c1-17-22(25(29)28(27-17)21-11-9-20(26)10-12-21)14-19-8-13-23(24(15-19)30-2)31-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
• InChIKey: SQAPXVMKDQPEKE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?

The IUPAC name of 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one (CID 3118152) is 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one.

What is the SMILES notation for 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?

The canonical SMILES for 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCc1ccccc1.

What is the InChIKey of 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?

The InChIKey is SQAPXVMKDQPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-17-22(25(29)28(27-17)21-11-9-20(26)10-12-21)14-19-8-13-23(24(15-19)30-2)31-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one?

2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 432.91 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 3118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).