3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one

C13H18N2O3 — CID 59333712

IUPAC3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one
SMILESCc1cc(C)n(C(C)C(=O)C2COCCC2=O)n1
InChIInChI=1S/C13H18N2O3/c1-8-6-9(2)15(14-8)10(3)13(17)11-7-18-5-4-12(11)16/h6,10-11H,4-5,7H2,1-3H3
InChIKeyXXKRMOOENWLZAV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.24
Rot. Bonds3

About 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one

3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one (PubChem CID 59333712) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one
PubChem CID59333712
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one
SMILESCc1cc(C)n(C(C)C(=O)C2COCCC2=O)n1
InChIInChI=1S/C13H18N2O3/c1-8-6-9(2)15(14-8)10(3)13(17)11-7-18-5-4-12(11)16/h6,10-11H,4-5,7H2,1-3H3
InChIKeyXXKRMOOENWLZAV-UHFFFAOYSA-N
XLogP1.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.24
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 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one?
The IUPAC name of 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one (CID 59333712) is 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one.
What is the SMILES notation for 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one?
The canonical SMILES for 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one is Cc1cc(C)n(C(C)C(=O)C2COCCC2=O)n1.
What is the InChIKey of 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one?
The InChIKey is XXKRMOOENWLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-6-9(2)15(14-8)10(3)13(17)11-7-18-5-4-12(11)16/h6,10-11H,4-5,7H2,1-3H3.
What are the key properties of 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one?
3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one has a molecular weight of 250.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]oxan-4-one is sourced from PubChem (CID 59333712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).