1-(3-tert-butylpyrazol-1-yl)ethanone

C9H14N2O — CID 23261567

IUPAC1-(3-tert-butylpyrazol-1-yl)ethanone
SMILESCC(=O)n1ccc(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O/c1-7(12)11-6-5-8(10-11)9(2,3)4/h5-6H,1-4H3
InChIKeyOIORXCLMOFEFLP-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds

About 1-(3-tert-butylpyrazol-1-yl)ethanone

1-(3-tert-butylpyrazol-1-yl)ethanone (PubChem CID 23261567) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-tert-butylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butylpyrazol-1-yl)ethanone
PubChem CID23261567
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-tert-butylpyrazol-1-yl)ethanone
SMILESCC(=O)n1ccc(C(C)(C)C)n1
InChIInChI=1S/C9H14N2O/c1-7(12)11-6-5-8(10-11)9(2,3)4/h5-6H,1-4H3
InChIKeyOIORXCLMOFEFLP-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(3-tert-butylpyrazol-1-yl)ethanone (CID 23261567) is 1-(3-tert-butylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-tert-butylpyrazol-1-yl)ethanone is CC(=O)n1ccc(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butylpyrazol-1-yl)ethanone?
The InChIKey is OIORXCLMOFEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(12)11-6-5-8(10-11)9(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-(3-tert-butylpyrazol-1-yl)ethanone?
1-(3-tert-butylpyrazol-1-yl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrazol-1-yl)ethanone is sourced from PubChem (CID 23261567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).