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

C38H30N4O3 — CID 19112622

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

(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19112622) has the molecular formula C38H30N4O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19112622
• Molecular Formula: C38H30N4O3
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.23
• IUPAC Name: (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H30N4O3/c1-26-13-15-28(16-14-26)23-41-37(43)34(27(2)35(22-39)38(41)44)21-31-24-42(32-11-7-4-8-12-32)40-36(31)30-17-19-33(20-18-30)45-25-29-9-5-3-6-10-29/h3-21,24H,23,25H2,1-2H3/b34-21+
• InChIKey: GHXANKGZYLFBQX-KEIPNQJHSA-N
• XLogP: 7.22
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	7.22
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-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19112622) is (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is GHXANKGZYLFBQX-KEIPNQJHSA-N. The full InChI is InChI=1S/C38H30N4O3/c1-26-13-15-28(16-14-26)23-41-37(43)34(27(2)35(22-39)38(41)44)21-31-24-42(32-11-7-4-8-12-32)40-36(31)30-17-19-33(20-18-30)45-25-29-9-5-3-6-10-29/h3-21,24H,23,25H2,1-2H3/b34-21+.

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

(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 590.68 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19112622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).