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

C31H30N4O4 — CID 19111113

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

(5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19111113) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19111113
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOCC)C(=O)C(C#N)=C2C)cc1
• InChI: InChI=1S/C31H30N4O4/c1-4-17-39-26-14-12-23(13-15-26)29-24(21-35(33-29)25-10-7-6-8-11-25)19-27-22(3)28(20-32)31(37)34(30(27)36)16-9-18-38-5-2/h4,6-8,10-15,19,21H,1,5,9,16-18H2,2-3H3/b27-19+
• InChIKey: JUPNZDHJJDEPDN-ZXVVBBHZSA-N
• XLogP: 5.12
• TPSA: 97.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.12
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': 'isolated_alkene', '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-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19111113) is (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOCC)C(=O)C(C#N)=C2C)cc1.

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

The InChIKey is JUPNZDHJJDEPDN-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-4-17-39-26-14-12-23(13-15-26)29-24(21-35(33-29)25-10-7-6-8-11-25)19-27-22(3)28(20-32)31(37)34(30(27)36)16-9-18-38-5-2/h4,6-8,10-15,19,21H,1,5,9,16-18H2,2-3H3/b27-19+.

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

(5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 522.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19111113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).