(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one

C36H32N4O2S — CID 6390415

About (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one

(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one (PubChem CID 6390415) has the molecular formula C36H32N4O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
• PubChem CID: 6390415
• Molecular Formula: C36H32N4O2S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.22
• IUPAC Name: (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H32N4O2S/c1-3-22-42-31-18-16-27(17-19-31)35-28(24-39(38-35)29-10-6-4-7-11-29)23-33-34(25-43-32-20-14-26(2)15-21-32)37-40(36(33)41)30-12-8-5-9-13-30/h4-21,23-24H,3,22,25H2,1-2H3/b33-23+
• InChIKey: FRUXUSJQBIGBFF-GZZLJNBRSA-N
• XLogP: 8.22
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	8.22
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 (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?

The IUPAC name of (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one (CID 6390415) is (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one.

What is the SMILES notation for (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?

The canonical SMILES for (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1.

What is the InChIKey of (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?

The InChIKey is FRUXUSJQBIGBFF-GZZLJNBRSA-N. The full InChI is InChI=1S/C36H32N4O2S/c1-3-22-42-31-18-16-27(17-19-31)35-28(24-39(38-35)29-10-6-4-7-11-29)23-33-34(25-43-32-20-14-26(2)15-21-32)37-40(36(33)41)30-12-8-5-9-13-30/h4-21,23-24H,3,22,25H2,1-2H3/b33-23+.

What are the key properties of (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?

(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one has a molecular weight of 584.75 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 6390415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).