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

C27H23N5O4 — CID 19109821

IUPAC(5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C27H23N5O4/c1-3-4-13-30-26(33)23(18(2)24(16-28)27(30)34)15-20-17-31(21-10-6-5-7-11-21)29-25(20)19-9-8-12-22(14-19)32(35)36/h5-12,14-15,17H,3-4,13H2,1-2H3/b23-15+
InChIKeyHAXDZGRNWCNBIK-HZHRSRAPSA-N
MW481.51 g/mol
LogP4.84
Rot. Bonds7

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

(5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109821) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109821
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C27H23N5O4/c1-3-4-13-30-26(33)23(18(2)24(16-28)27(30)34)15-20-17-31(21-10-6-5-7-11-21)29-25(20)19-9-8-12-22(14-19)32(35)36/h5-12,14-15,17H,3-4,13H2,1-2H3/b23-15+
InChIKeyHAXDZGRNWCNBIK-HZHRSRAPSA-N
XLogP4.84
TPSA122.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.84
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-hexyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110102
(5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19109811
(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111881
(5E)-4-methyl-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111272
(5E)-4-methyl-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111226
(5E)-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 19109732
(5E)-5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110010
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)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110085
(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-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110131
(5E)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19109946

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19109821) is (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HAXDZGRNWCNBIK-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-3-4-13-30-26(33)23(18(2)24(16-28)27(30)34)15-20-17-31(21-10-6-5-7-11-21)29-25(20)19-9-8-12-22(14-19)32(35)36/h5-12,14-15,17H,3-4,13H2,1-2H3/b23-15+.
What are the key properties of (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 481.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butyl-4-methyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).