(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

C29H19Cl3N2O2 — CID 126098907

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

(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126098907) has the molecular formula C29H19Cl3N2O2 and a molecular weight of 533.84 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 126098907
• Molecular Formula: C29H19Cl3N2O2
• Molecular Weight: 533.84 g/mol
• Exact Mass: 532.05
• IUPAC Name: (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: O=C1/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(c2ccccc2)=NN1c1ccccc1
• InChI: InChI=1S/C29H19Cl3N2O2/c30-22-13-11-19(12-14-22)18-36-28-25(31)16-20(17-26(28)32)15-24-27(21-7-3-1-4-8-21)33-34(29(24)35)23-9-5-2-6-10-23/h1-17H,18H2/b24-15-
• InChIKey: VKLSTJGFSALDAT-IWIPYMOSSA-N
• XLogP: 8.06
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	8.06
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-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126098907) is (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is O=C1/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(c2ccccc2)=NN1c1ccccc1.

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

The InChIKey is VKLSTJGFSALDAT-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H19Cl3N2O2/c30-22-13-11-19(12-14-22)18-36-28-25(31)16-20(17-26(28)32)15-24-27(21-7-3-1-4-8-21)33-34(29(24)35)23-9-5-2-6-10-23/h1-17H,18H2/b24-15-.

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

(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 533.84 g/mol, XLogP of 8.06, 6 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-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).