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

C20H23N3O5 — CID 168538522

IUPAC5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCn1ncc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1C
InChIInChI=1S/C20H23N3O5/c1-5-23-13(2)14(10-22-23)12-26-16-8-6-15(7-9-16)21-11-17-18(24)27-20(3,4)28-19(17)25/h6-11,21H,5,12H2,1-4H3
InChIKeyXXOHKOLWIOBDSY-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.92
Rot. Bonds6

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

5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538522) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538522
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCn1ncc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1C
InChIInChI=1S/C20H23N3O5/c1-5-23-13(2)14(10-22-23)12-26-16-8-6-15(7-9-16)21-11-17-18(24)27-20(3,4)28-19(17)25/h6-11,21H,5,12H2,1-4H3
InChIKeyXXOHKOLWIOBDSY-UHFFFAOYSA-N
XLogP2.92
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539588
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
5-[[(6-methoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4255799
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539117
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536951
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538522) is 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCn1ncc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1C.
What is the InChIKey of 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XXOHKOLWIOBDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-5-23-13(2)14(10-22-23)12-26-16-8-6-15(7-9-16)21-11-17-18(24)27-20(3,4)28-19(17)25/h6-11,21H,5,12H2,1-4H3.
What are the key properties of 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 385.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).