2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate

C29H26N4O4 — CID 19113434

IUPAC2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)C1=O
InChIInChI=1S/C29H26N4O4/c1-18-10-11-19(2)24(14-18)27-22(17-33(31-27)23-8-6-5-7-9-23)15-25-20(3)26(16-30)29(36)32(28(25)35)12-13-37-21(4)34/h5-11,14-15,17H,12-13H2,1-4H3/b25-15+
InChIKeyWPDRMIHOYKBNTN-MFKUBSTISA-N
MW494.55 g/mol
LogP4.31
Rot. Bonds6

About 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate

2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate (PubChem CID 19113434) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate.

Molecular Properties

Compound Name2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
PubChem CID19113434
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)C1=O
InChIInChI=1S/C29H26N4O4/c1-18-10-11-19(2)24(14-18)27-22(17-33(31-27)23-8-6-5-7-9-23)15-25-20(3)26(16-30)29(36)32(28(25)35)12-13-37-21(4)34/h5-11,14-15,17H,12-13H2,1-4H3/b25-15+
InChIKeyWPDRMIHOYKBNTN-MFKUBSTISA-N
XLogP4.31
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111232
2-[(5E)-3-cyano-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113428
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
2-[(5E)-3-cyano-4-methyl-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113435
2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethoxy]ethyl acetate
CID 19113717
3-[(5E)-3-cyano-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113579
2-[2-[(5E)-3-cyano-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113758
(5E)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524
(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19109530
(5E)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110807
(5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112594
3-[(5E)-3-cyano-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113564

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The IUPAC name of 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate (CID 19113434) is 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate.
What is the SMILES notation for 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The canonical SMILES for 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate is CC(=O)OCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C)ccc2C)C1=O.
What is the InChIKey of 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
The InChIKey is WPDRMIHOYKBNTN-MFKUBSTISA-N. The full InChI is InChI=1S/C29H26N4O4/c1-18-10-11-19(2)24(14-18)27-22(17-33(31-27)23-8-6-5-7-9-23)15-25-20(3)26(16-30)29(36)32(28(25)35)12-13-37-21(4)34/h5-11,14-15,17H,12-13H2,1-4H3/b25-15+.
What are the key properties of 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate?
2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate has a molecular weight of 494.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-cyano-5-[[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate is sourced from PubChem (CID 19113434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).