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

C28H24N4O3 — CID 19109567

IUPAC(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C28H24N4O3/c1-4-15-35-23-13-11-20(12-14-23)26-21(18-32(30-26)22-9-7-6-8-10-22)16-24-19(3)25(17-29)28(34)31(5-2)27(24)33/h4,6-14,16,18H,1,5,15H2,2-3H3/b24-16+
InChIKeyWPUBTOAAGDBGPZ-LFVJCYFKSA-N
MW464.53 g/mol
LogP4.72
Rot. Bonds7

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

(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19109567) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (5E)-1-ethyl-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-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
PubChem CID19109567
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C28H24N4O3/c1-4-15-35-23-13-11-20(12-14-23)26-21(18-32(30-26)22-9-7-6-8-10-22)16-24-19(3)25(17-29)28(34)31(5-2)27(24)33/h4,6-14,16,18H,1,5,15H2,2-3H3/b24-16+
InChIKeyWPUBTOAAGDBGPZ-LFVJCYFKSA-N
XLogP4.72
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate
CID 19113456
(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111254
(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109577
(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110085
(5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19112328
(5E)-1-hexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19110116
(5E)-1-hexyl-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110106
(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109573
(5E)-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19111102
(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
(5E)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524

Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-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-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19109567) is (5E)-1-ethyl-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-ethyl-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-ethyl-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(CC)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?
The InChIKey is WPUBTOAAGDBGPZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-4-15-35-23-13-11-20(12-14-23)26-21(18-32(30-26)22-9-7-6-8-10-22)16-24-19(3)25(17-29)28(34)31(5-2)27(24)33/h4,6-14,16,18H,1,5,15H2,2-3H3/b24-16+.
What are the key properties of (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?
(5E)-1-ethyl-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 464.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-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 19109567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).