(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C31H28N4O4 — CID 19111622

IUPAC(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C31H28N4O4/c1-19-13-22-14-21(10-11-28(22)39-19)29-23(17-35(33-29)24-7-4-3-5-8-24)15-26-20(2)27(16-32)31(37)34(30(26)36)18-25-9-6-12-38-25/h3-5,7-8,10-11,14-15,17,19,25H,6,9,12-13,18H2,1-2H3/b26-15+
InChIKeyZSCFKILAKCTCSW-CVKSISIWSA-N
MW520.59 g/mol
LogP4.63
Rot. Bonds5

About (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111622) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID19111622
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C31H28N4O4/c1-19-13-22-14-21(10-11-28(22)39-19)29-23(17-35(33-29)24-7-4-3-5-8-24)15-26-20(2)27(16-32)31(37)34(30(26)36)18-25-9-6-12-38-25/h3-5,7-8,10-11,14-15,17,19,25H,6,9,12-13,18H2,1-2H3/b26-15+
InChIKeyZSCFKILAKCTCSW-CVKSISIWSA-N
XLogP4.63
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.63
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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19111632
(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19111607
(5E)-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110582
(5E)-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111145
(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19111634
(5E)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524
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
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112716
(5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112874
(5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19109811
(5E)-1-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112148
(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112289

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19111622) is (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC2CCCO2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)CC(C)O2.
What is the InChIKey of (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is ZSCFKILAKCTCSW-CVKSISIWSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-19-13-22-14-21(10-11-28(22)39-19)29-23(17-35(33-29)24-7-4-3-5-8-24)15-26-20(2)27(16-32)31(37)34(30(26)36)18-25-9-6-12-38-25/h3-5,7-8,10-11,14-15,17,19,25H,6,9,12-13,18H2,1-2H3/b26-15+.
What are the key properties of (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
(5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 520.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).