5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one

C38H35ClN4O2S — CID 4993478

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

5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 4993478) has the molecular formula C38H35ClN4O2S and a molecular weight of 647.24 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• PubChem CID: 4993478
• Molecular Formula: C38H35ClN4O2S
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.22
• IUPAC Name: 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• SMILES: CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C38H35ClN4O2S/c1-2-3-4-11-24-45-33-20-16-28(17-21-33)37-29(26-42(41-37)31-12-7-5-8-13-31)25-35-36(27-46-34-22-18-30(39)19-23-34)40-43(38(35)44)32-14-9-6-10-15-32/h5-10,12-23,25-26H,2-4,11,24,27H2,1H3
• InChIKey: YQTBQSXNFCDLGA-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	9.73
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 4993478) is 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

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

The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1.

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

The InChIKey is YQTBQSXNFCDLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN4O2S/c1-2-3-4-11-24-45-33-20-16-28(17-21-33)37-29(26-42(41-37)31-12-7-5-8-13-31)25-35-36(27-46-34-22-18-30(39)19-23-34)40-43(38(35)44)32-14-9-6-10-15-32/h5-10,12-23,25-26H,2-4,11,24,27H2,1H3.

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

5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 647.24 g/mol, XLogP of 9.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 4993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).