1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H20N4O5S — CID 3717763

IUPAC1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C25H20N4O5S/c1-16-20(24(30)29(25(31)21(16)13-26)19-9-11-35(32,33)15-19)12-17-14-28(18-6-3-2-4-7-18)27-23(17)22-8-5-10-34-22/h2-8,10,12,14,19H,9,11,15H2,1H3
InChIKeyZSOVEVAHCQZQBJ-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.91
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3717763) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3717763
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C25H20N4O5S/c1-16-20(24(30)29(25(31)21(16)13-26)19-9-11-35(32,33)15-19)12-17-14-28(18-6-3-2-4-7-18)27-23(17)22-8-5-10-34-22/h2-8,10,12,14,19H,9,11,15H2,1H3
InChIKeyZSOVEVAHCQZQBJ-UHFFFAOYSA-N
XLogP2.91
TPSA126.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 19131454
(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
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 19131467
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
CID 19131540
(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
CID 19131559
3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 19131605
(5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19112156
(5E)-1-cyclohexyl-5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112332
(5E)-1-cyclopentyl-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112171
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-1-cyclohexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19112328

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3717763) is 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccco1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is ZSOVEVAHCQZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-16-20(24(30)29(25(31)21(16)13-26)19-9-11-35(32,33)15-19)12-17-14-28(18-6-3-2-4-7-18)27-23(17)22-8-5-10-34-22/h2-8,10,12,14,19H,9,11,15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 488.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).