(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C23H16Cl2N2O2 — CID 126082886

About (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126082886) has the molecular formula C23H16Cl2N2O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 126082886
• Molecular Formula: C23H16Cl2N2O2
• Molecular Weight: 423.30 g/mol
• Exact Mass: 422.06
• IUPAC Name: (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1
• InChI: InChI=1S/C23H16Cl2N2O2/c1-29-22-16(12-17(24)14-20(22)25)13-19-21(15-8-4-2-5-9-15)26-27(23(19)28)18-10-6-3-7-11-18/h2-14H,1H3/b19-13-
• InChIKey: BEFLBHPQVQNPEJ-UYRXBGFRSA-N
• XLogP: 5.84
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.30
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 126082886) is (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?

The canonical SMILES for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1.

What is the InChIKey of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?

The InChIKey is BEFLBHPQVQNPEJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2/c1-29-22-16(12-17(24)14-20(22)25)13-19-21(15-8-4-2-5-9-15)26-27(23(19)28)18-10-6-3-7-11-18/h2-14H,1H3/b19-13-.

What are the key properties of (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?

(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 423.30 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126082886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).