(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H21ClN4O3 — CID 19110807

IUPAC(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H21ClN4O3/c1-17-22(25(32)30(12-13-34-2)26(33)23(17)15-28)14-19-16-31(21-6-4-3-5-7-21)29-24(19)18-8-10-20(27)11-9-18/h3-11,14,16H,12-13H2,1-2H3/b22-14+
InChIKeyPKICVQCUGLFQPK-HYARGMPZSA-N
MW472.93 g/mol
LogP4.43
Rot. Bonds6

About (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110807) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19110807
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H21ClN4O3/c1-17-22(25(32)30(12-13-34-2)26(33)23(17)15-28)14-19-16-31(21-6-4-3-5-7-21)29-24(19)18-8-10-20(27)11-9-18/h3-11,14,16H,12-13H2,1-2H3/b22-14+
InChIKeyPKICVQCUGLFQPK-HYARGMPZSA-N
XLogP4.43
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.43
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)-1-(2-methoxyethyl)-4-methyl-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110799
(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)-1-[(2-chlorophenyl)methyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19113289
(5E)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524
(5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19109946
2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113428
(5E)-1-hexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19110116
(5E)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-butyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109860
(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110085
(5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110996
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112443
(5E)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19110992

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110807) is (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is COCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PKICVQCUGLFQPK-HYARGMPZSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-17-22(25(32)30(12-13-34-2)26(33)23(17)15-28)14-19-16-31(21-6-4-3-5-7-21)29-24(19)18-8-10-20(27)11-9-18/h3-11,14,16H,12-13H2,1-2H3/b22-14+.
What are the key properties of (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 472.93 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).