(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one

C30H22ClFN2O3 — CID 126099337

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

(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 126099337) has the molecular formula C30H22ClFN2O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
• PubChem CID: 126099337
• Molecular Formula: C30H22ClFN2O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.13
• IUPAC Name: (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
• SMILES: COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C30H22ClFN2O3/c1-36-27-18-21(17-26(31)29(27)37-19-20-12-14-23(32)15-13-20)16-25-28(22-8-4-2-5-9-22)33-34(30(25)35)24-10-6-3-7-11-24/h2-18H,19H2,1H3/b25-16-
• InChIKey: YIOOOHSTXKGZDM-XYGWBWBKSA-N
• XLogP: 6.90
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	6.90
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 (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 126099337) is (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.

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

The InChIKey is YIOOOHSTXKGZDM-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H22ClFN2O3/c1-36-27-18-21(17-26(31)29(27)37-19-20-12-14-23(32)15-13-20)16-25-28(22-8-4-2-5-9-22)33-34(30(25)35)24-10-6-3-7-11-24/h2-18H,19H2,1H3/b25-16-.

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

(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 512.97 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 126099337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).