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

C36H32N4O2S — CID 4549026

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

4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 4549026) has the molecular formula C36H32N4O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 4549026
• Molecular Formula: C36H32N4O2S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.22
• IUPAC Name: 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)c(C)c1
• InChI: InChI=1S/C36H32N4O2S/c1-4-42-30-17-20-32(26(3)21-30)35-27(23-39(38-35)28-11-7-5-8-12-28)22-33-34(24-43-31-18-15-25(2)16-19-31)37-40(36(33)41)29-13-9-6-10-14-29/h5-23H,4,24H2,1-3H3
• InChIKey: SXTNUCUVCPYXDK-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	8.13
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-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 4549026) is 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)c(C)c1.

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

The InChIKey is SXTNUCUVCPYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2S/c1-4-42-30-17-20-32(26(3)21-30)35-27(23-39(38-35)28-11-7-5-8-12-28)22-33-34(24-43-31-18-15-25(2)16-19-31)37-40(36(33)41)29-13-9-6-10-14-29/h5-23H,4,24H2,1-3H3.

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

4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 584.75 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4549026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).