2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

C17H17N3O4 — CID 168539952

IUPAC2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccn(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C17H17N3O4/c1-11-8-9-20(19-11)14-7-5-4-6-13(14)18-10-12-15(21)23-17(2,3)24-16(12)22/h4-10,18H,1-3H3
InChIKeyFVILVGDVBVXMJW-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.31
Rot. Bonds3

About 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539952) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539952
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccn(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C17H17N3O4/c1-11-8-9-20(19-11)14-7-5-4-6-13(14)18-10-12-15(21)23-17(2,3)24-16(12)22/h4-10,18H,1-3H3
InChIKeyFVILVGDVBVXMJW-UHFFFAOYSA-N
XLogP2.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536968
2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538534
5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538740
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
[4-[[2-(3-methylpyrazol-1-yl)anilino]methyl]phenyl]methanol
CID 110006736
5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537628
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539952) is 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccn(-c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FVILVGDVBVXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-8-9-20(19-11)14-7-5-4-6-13(14)18-10-12-15(21)23-17(2,3)24-16(12)22/h4-10,18H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 327.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(3-methylpyrazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).