(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C27H23FN4O3 — CID 19109427

IUPAC(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1F
InChIInChI=1S/C27H23FN4O3/c1-4-12-35-24-11-10-18(14-23(24)28)25-19(16-32(30-25)20-8-6-5-7-9-20)13-21-17(2)22(15-29)27(34)31(3)26(21)33/h5-11,13-14,16H,4,12H2,1-3H3/b21-13+
InChIKeyCMGNAMYBZVQUSG-FYJGNVAPSA-N
MW470.50 g/mol
LogP4.69
Rot. Bonds6

About (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109427) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109427
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1F
InChIInChI=1S/C27H23FN4O3/c1-4-12-35-24-11-10-18(14-23(24)28)25-19(16-32(30-25)20-8-6-5-7-9-20)13-21-17(2)22(15-29)27(34)31(3)26(21)33/h5-11,13-14,16H,4,12H2,1-3H3/b21-13+
InChIKeyCMGNAMYBZVQUSG-FYJGNVAPSA-N
XLogP4.69
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110258
(5E)-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109573
(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110143
(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112027
(5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109860
(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 19109732
(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113331
(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111784
(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112344
(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111234
(5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110986
(5E)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112908

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 19109427) is (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1F.
What is the InChIKey of (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is CMGNAMYBZVQUSG-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-4-12-35-24-11-10-18(14-23(24)28)25-19(16-32(30-25)20-8-6-5-7-9-20)13-21-17(2)22(15-29)27(34)31(3)26(21)33/h5-11,13-14,16H,4,12H2,1-3H3/b21-13+.
What are the key properties of (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 470.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).