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

C30H22Cl2N2O2 — CID 126087199

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

(4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126087199) has the molecular formula C30H22Cl2N2O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 126087199
• Molecular Formula: C30H22Cl2N2O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.11
• IUPAC Name: (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
• InChI: InChI=1S/C30H22Cl2N2O2/c1-20-12-14-21(15-13-20)19-36-29-23(16-24(31)18-27(29)32)17-26-28(22-8-4-2-5-9-22)33-34(30(26)35)25-10-6-3-7-11-25/h2-18H,19H2,1H3/b26-17-
• InChIKey: NUGJLLOQUWFGOS-ONUIUJJFSA-N
• XLogP: 7.72
• 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	513.42
LogP ≤ 5	7.72
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-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126087199) is (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1.

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

The InChIKey is NUGJLLOQUWFGOS-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H22Cl2N2O2/c1-20-12-14-21(15-13-20)19-36-29-23(16-24(31)18-27(29)32)17-26-28(22-8-4-2-5-9-22)33-34(30(26)35)25-10-6-3-7-11-25/h2-18H,19H2,1H3/b26-17-.

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

(4Z)-4-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 513.42 g/mol, XLogP of 7.72, 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-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126087199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).