(5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C31H30N4O2S — CID 19112332

About (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112332) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112332
• Molecular Formula: C31H30N4O2S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.21
• IUPAC Name: (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C31H30N4O2S/c1-3-38-26-16-14-22(15-17-26)29-23(20-34(33-29)24-10-6-4-7-11-24)18-27-21(2)28(19-32)31(37)35(30(27)36)25-12-8-5-9-13-25/h4,6-7,10-11,14-18,20,25H,3,5,8-9,12-13H2,1-2H3/b27-18+
• InChIKey: PIHYAZIHNAWPQO-OVVQPSECSA-N
• XLogP: 6.58
• TPSA: 78.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', '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)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112332) is (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is PIHYAZIHNAWPQO-OVVQPSECSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-3-38-26-16-14-22(15-17-26)29-23(20-34(33-29)24-10-6-4-7-11-24)18-27-21(2)28(19-32)31(37)35(30(27)36)25-12-8-5-9-13-25/h4,6-7,10-11,14-18,20,25H,3,5,8-9,12-13H2,1-2H3/b27-18+.

What are the key properties of (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 522.67 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).