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

C34H30N4O4 — CID 19110992

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

(5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19110992) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19110992
• Molecular Formula: C34H30N4O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.23
• IUPAC Name: (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)C1=O
• InChI: InChI=1S/C34H30N4O4/c1-24-30(33(39)37(17-10-18-41-2)34(40)31(24)21-35)20-27-22-38(28-14-7-4-8-15-28)36-32(27)26-13-9-16-29(19-26)42-23-25-11-5-3-6-12-25/h3-9,11-16,19-20,22H,10,17-18,23H2,1-2H3/b30-20+
• InChIKey: LMBVGTXDNOBSAR-TWKHWXDSSA-N
• XLogP: 5.75
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.75
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': 'Aliphatic_long_chain', '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-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19110992) is (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is COCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)C1=O.

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

The InChIKey is LMBVGTXDNOBSAR-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-24-30(33(39)37(17-10-18-41-2)34(40)31(24)21-35)20-27-22-38(28-14-7-4-8-15-28)36-32(27)26-13-9-16-29(19-26)42-23-25-11-5-3-6-12-25/h3-9,11-16,19-20,22H,10,17-18,23H2,1-2H3/b30-20+.

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

(5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 558.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19110992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).