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

C32H34N4O3 — CID 19111634

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

(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111634) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111634
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H34N4O3/c1-20-27(30(37)35(31(38)28(20)17-33)19-26-8-5-9-39-26)13-24-18-36(25-6-3-2-4-7-25)34-29(24)32-14-21-10-22(15-32)12-23(11-21)16-32/h2-4,6-7,13,18,21-23,26H,5,8-12,14-16,19H2,1H3/b27-13+
• InChIKey: IVOQVVGZPZPGNY-UVHMKAGCSA-N
• XLogP: 5.11
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.11
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-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19111634) is (5E)-5-[[3-(1-adamantyl)-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-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.

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

The InChIKey is IVOQVVGZPZPGNY-UVHMKAGCSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-20-27(30(37)35(31(38)28(20)17-33)19-26-8-5-9-39-26)13-24-18-36(25-6-3-2-4-7-25)34-29(24)32-14-21-10-22(15-32)12-23(11-21)16-32/h2-4,6-7,13,18,21-23,26H,5,8-12,14-16,19H2,1H3/b27-13+.

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

(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 522.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).