4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

C40H31FN4O2S — CID 4700117

About 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 4700117) has the molecular formula C40H31FN4O2S and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 4700117
• Molecular Formula: C40H31FN4O2S
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.22
• IUPAC Name: 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(SCC2=NN(c3ccccc3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3F)c2)cc1
• InChI: InChI=1S/C40H31FN4O2S/c1-28-19-21-35(22-20-28)48-27-38-36(40(46)45(42-38)33-15-6-3-7-16-33)24-31-25-44(32-13-4-2-5-14-32)43-39(31)29-12-10-17-34(23-29)47-26-30-11-8-9-18-37(30)41/h2-25H,26-27H2,1H3
• InChIKey: LYEZCEIKHNVSHJ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 4700117) is 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is Cc1ccc(SCC2=NN(c3ccccc3)C(=O)C2=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3F)c2)cc1.

What is the InChIKey of 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The InChIKey is LYEZCEIKHNVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN4O2S/c1-28-19-21-35(22-20-28)48-27-38-36(40(46)45(42-38)33-15-6-3-7-16-33)24-31-25-44(32-13-4-2-5-14-32)43-39(31)29-12-10-17-34(23-29)47-26-30-11-8-9-18-37(30)41/h2-25H,26-27H2,1H3.

What are the key properties of 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 650.78 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4700117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).