4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione

C10H12N2O3 — CID 99987999

IUPAC4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione
SMILESCc1nn(C)cc1C1CC(=O)OC(=O)C1
InChIInChI=1S/C10H12N2O3/c1-6-8(5-12(2)11-6)7-3-9(13)15-10(14)4-7/h5,7H,3-4H2,1-2H3
InChIKeySEVSXTUNKMPUSW-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.68
Rot. Bonds1

About 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione

4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione (PubChem CID 99987999) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione
PubChem CID99987999
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione
SMILESCc1nn(C)cc1C1CC(=O)OC(=O)C1
InChIInChI=1S/C10H12N2O3/c1-6-8(5-12(2)11-6)7-3-9(13)15-10(14)4-7/h5,7H,3-4H2,1-2H3
InChIKeySEVSXTUNKMPUSW-UHFFFAOYSA-N
XLogP0.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione (CID 99987999) is 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione is Cc1nn(C)cc1C1CC(=O)OC(=O)C1.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione?
The InChIKey is SEVSXTUNKMPUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6-8(5-12(2)11-6)7-3-9(13)15-10(14)4-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione?
4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)oxane-2,6-dione is sourced from PubChem (CID 99987999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).