(5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

C32H30N4O3 — CID 19112328

About (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

(5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19112328) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19112328
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C32H30N4O3/c1-3-18-39-27-16-14-23(15-17-27)30-24(21-35(34-30)25-10-6-4-7-11-25)19-28-22(2)29(20-33)32(38)36(31(28)37)26-12-8-5-9-13-26/h3-4,6-7,10-11,14-17,19,21,26H,1,5,8-9,12-13,18H2,2H3/b28-19+
• InChIKey: XVYRWITZCOJWSQ-TURZUDJPSA-N
• XLogP: 6.03
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.03
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': 'isolated_alkene', '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-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19112328) is (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)cc1.

What is the InChIKey of (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The InChIKey is XVYRWITZCOJWSQ-TURZUDJPSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-3-18-39-27-16-14-23(15-17-27)30-24(21-35(34-30)25-10-6-4-7-11-25)19-28-22(2)29(20-33)32(38)36(31(28)37)26-12-8-5-9-13-26/h3-4,6-7,10-11,14-17,19,21,26H,1,5,8-9,12-13,18H2,2H3/b28-19+.

What are the key properties of (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

(5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 518.62 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19112328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).