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

C32H31ClN4O3 — CID 19112344

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

(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112344) has the molecular formula C32H31ClN4O3 and a molecular weight of 555.08 g/mol. Its IUPAC name is (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112344
• Molecular Formula: C32H31ClN4O3
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.21
• IUPAC Name: (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1Cl
• InChI: InChI=1S/C32H31ClN4O3/c1-3-16-40-29-15-14-22(18-28(29)33)30-23(20-36(35-30)24-10-6-4-7-11-24)17-26-21(2)27(19-34)32(39)37(31(26)38)25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17-18,20,25H,3,5,8-9,12-13,16H2,1-2H3/b26-17+
• InChIKey: VYOYHISGXNUYNC-YZSQISJMSA-N
• XLogP: 6.91
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	6.91
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)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112344) is (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1Cl.

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

The InChIKey is VYOYHISGXNUYNC-YZSQISJMSA-N. The full InChI is InChI=1S/C32H31ClN4O3/c1-3-16-40-29-15-14-22(18-28(29)33)30-23(20-36(35-30)24-10-6-4-7-11-24)17-26-21(2)27(19-34)32(39)37(31(26)38)25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17-18,20,25H,3,5,8-9,12-13,16H2,1-2H3/b26-17+.

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

(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 555.08 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).