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

C38H30N4O4 — CID 19112904

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19112904) has the molecular formula C38H30N4O4 and a molecular weight of 606.68 g/mol. Its IUPAC name is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19112904
• Molecular Formula: C38H30N4O4
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.23
• IUPAC Name: (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C38H30N4O4/c1-26-34(37(43)41(38(44)35(26)22-39)23-27-13-17-32(45-2)18-14-27)21-30-24-42(31-11-7-4-8-12-31)40-36(30)29-15-19-33(20-16-29)46-25-28-9-5-3-6-10-28/h3-21,24H,23,25H2,1-2H3/b34-21+
• InChIKey: RPDZLYGQDQNFRP-KEIPNQJHSA-N
• XLogP: 6.92
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19112904) is (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is RPDZLYGQDQNFRP-KEIPNQJHSA-N. The full InChI is InChI=1S/C38H30N4O4/c1-26-34(37(43)41(38(44)35(26)22-39)23-27-13-17-32(45-2)18-14-27)21-30-24-42(31-11-7-4-8-12-31)40-36(30)29-15-19-33(20-16-29)46-25-28-9-5-3-6-10-28/h3-21,24H,23,25H2,1-2H3/b34-21+.

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

(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 606.68 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19112904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).