(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

C31H30N4O3 — CID 19110582

IUPAC(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
SMILESCC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc(C)c2c(c1)CC(C)O2
InChIInChI=1S/C31H30N4O3/c1-18(2)16-34-30(36)26(21(5)27(15-32)31(34)37)14-24-17-35(25-9-7-6-8-10-25)33-28(24)22-11-19(3)29-23(13-22)12-20(4)38-29/h6-11,13-14,17-18,20H,12,16H2,1-5H3/b26-14+
InChIKeyJQGVULJBYJXFJV-VULFUBBASA-N
MW506.61 g/mol
LogP5.42
Rot. Bonds5

About (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

(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 (PubChem CID 19110582) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19110582
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name(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
SMILESCC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc(C)c2c(c1)CC(C)O2
InChIInChI=1S/C31H30N4O3/c1-18(2)16-34-30(36)26(21(5)27(15-32)31(34)37)14-24-17-35(25-9-7-6-8-10-25)33-28(24)22-11-19(3)29-23(13-22)12-20(4)38-29/h6-11,13-14,17-18,20H,12,16H2,1-5H3/b26-14+
InChIKeyJQGVULJBYJXFJV-VULFUBBASA-N
XLogP5.42
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.42
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-(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)-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110524
(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
(5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110518
(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
(5Z)-2-amino-5-[[3-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 44833604
(5E)-1-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112148
(5E)-1-butyl-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19109811
(5E)-1-cyclohexyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112289
(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19109567
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc(C)c2c(c1)CC(C)O2.
What is the InChIKey of (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?
The InChIKey is JQGVULJBYJXFJV-VULFUBBASA-N. The full InChI is InChI=1S/C31H30N4O3/c1-18(2)16-34-30(36)26(21(5)27(15-32)31(34)37)14-24-17-35(25-9-7-6-8-10-25)33-28(24)22-11-19(3)29-23(13-22)12-20(4)38-29/h6-11,13-14,17-18,20H,12,16H2,1-5H3/b26-14+.
What are the key properties of (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?
(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 has a molecular weight of 506.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19110582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).