2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one

C14H20N2O2 — CID 102801754

IUPAC2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(C(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C14H20N2O2/c1-4-10-5-6-13(17)11(7-10)14(18)12-8-16(3)15-9(12)2/h8,10-11H,4-7H2,1-3H3
InChIKeyWYRLAFISLJLCJF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.31
Rot. Bonds3

About 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one

2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one (PubChem CID 102801754) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one
PubChem CID102801754
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(C(=O)c2cn(C)nc2C)C1
InChIInChI=1S/C14H20N2O2/c1-4-10-5-6-13(17)11(7-10)14(18)12-8-16(3)15-9(12)2/h8,10-11H,4-7H2,1-3H3
InChIKeyWYRLAFISLJLCJF-UHFFFAOYSA-N
XLogP2.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one?
The IUPAC name of 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one (CID 102801754) is 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(C(=O)c2cn(C)nc2C)C1.
What is the InChIKey of 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one?
The InChIKey is WYRLAFISLJLCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-10-5-6-13(17)11(7-10)14(18)12-8-16(3)15-9(12)2/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one?
2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one has a molecular weight of 248.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one is sourced from PubChem (CID 102801754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).