2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione

C10H11N3O4 — CID 10585937

IUPAC2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccn[nH]2)C(=O)O1
InChIInChI=1S/C10H11N3O4/c1-10(2)16-8(14)6(9(15)17-10)5-11-7-3-4-12-13-7/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyFGUVSDLILOHVIW-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.54
Rot. Bonds2

About 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 10585937) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID10585937
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccn[nH]2)C(=O)O1
InChIInChI=1S/C10H11N3O4/c1-10(2)16-8(14)6(9(15)17-10)5-11-7-3-4-12-13-7/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyFGUVSDLILOHVIW-UHFFFAOYSA-N
XLogP0.54
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione (CID 10585937) is 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccn[nH]2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FGUVSDLILOHVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-10(2)16-8(14)6(9(15)17-10)5-11-7-3-4-12-13-7/h3-5H,1-2H3,(H2,11,12,13).
What are the key properties of 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 237.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10585937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).