(5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C32H32N4O3S — CID 19111632

About (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

(5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111632) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111632
• Molecular Formula: C32H32N4O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC3CCCO3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C32H32N4O3S/c1-3-4-17-40-27-14-12-23(13-15-27)30-24(20-36(34-30)25-9-6-5-7-10-25)18-28-22(2)29(19-33)32(38)35(31(28)37)21-26-11-8-16-39-26/h5-7,9-10,12-15,18,20,26H,3-4,8,11,16-17,21H2,1-2H3/b28-18+
• InChIKey: MUDQJGSGPUJNDC-MTDXEUNCSA-N
• XLogP: 6.20
• TPSA: 88.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19111632) is (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC3CCCO3)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is MUDQJGSGPUJNDC-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-3-4-17-40-27-14-12-23(13-15-27)30-24(20-36(34-30)25-9-6-5-7-10-25)18-28-22(2)29(19-33)32(38)35(31(28)37)21-26-11-8-16-39-26/h5-7,9-10,12-15,18,20,26H,3-4,8,11,16-17,21H2,1-2H3/b28-18+.

What are the key properties of (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

(5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 552.70 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).