(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C32H27N5O2 — CID 19111358

About (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111358) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111358
• Molecular Formula: C32H27N5O2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.22
• IUPAC Name: (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C
• InChI: InChI=1S/C32H27N5O2/c1-20-13-21(2)29(22(3)14-20)30-25(19-37(35-30)26-10-6-5-7-11-26)15-27-23(4)28(16-33)32(39)36(31(27)38)18-24-9-8-12-34-17-24/h5-15,17,19H,18H2,1-4H3/b27-15+
• InChIKey: HLEQZIRDBYYCAF-JFLMPSFJSA-N
• XLogP: 5.65
• TPSA: 91.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.65
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)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19111358) is (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C.

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

The InChIKey is HLEQZIRDBYYCAF-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H27N5O2/c1-20-13-21(2)29(22(3)14-20)30-25(19-37(35-30)26-10-6-5-7-11-26)15-27-23(4)28(16-33)32(39)36(31(27)38)18-24-9-8-12-34-17-24/h5-15,17,19H,18H2,1-4H3/b27-15+.

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

(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 513.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).