5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H16N2O4 — CID 19576989

IUPAC5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(CC2C(=O)OC(C)(C)OC2=O)cnn1C
InChIInChI=1S/C12H16N2O4/c1-7-8(6-13-14(7)4)5-9-10(15)17-12(2,3)18-11(9)16/h6,9H,5H2,1-4H3
InChIKeyGJOHMLYNDIDBNH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.72
Rot. Bonds2

About 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 19576989) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID19576989
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(CC2C(=O)OC(C)(C)OC2=O)cnn1C
InChIInChI=1S/C12H16N2O4/c1-7-8(6-13-14(7)4)5-9-10(15)17-12(2,3)18-11(9)16/h6,9H,5H2,1-4H3
InChIKeyGJOHMLYNDIDBNH-UHFFFAOYSA-N
XLogP0.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-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 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 19576989) is 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(CC2C(=O)OC(C)(C)OC2=O)cnn1C.
What is the InChIKey of 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GJOHMLYNDIDBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(6-13-14(7)4)5-9-10(15)17-12(2,3)18-11(9)16/h6,9H,5H2,1-4H3.
What are the key properties of 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 252.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 19576989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).