1-(2-tert-butylpyrazol-3-yl)ethanone

C9H14N2O — CID 83383561

IUPAC1-(2-tert-butylpyrazol-3-yl)ethanone
SMILESCC(=O)c1ccnn1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-7(12)8-5-6-10-11(8)9(2,3)4/h5-6H,1-4H3
InChIKeyBFIWLESJJCZTKT-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds1

About 1-(2-tert-butylpyrazol-3-yl)ethanone

1-(2-tert-butylpyrazol-3-yl)ethanone (PubChem CID 83383561) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2-tert-butylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butylpyrazol-3-yl)ethanone
PubChem CID83383561
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(2-tert-butylpyrazol-3-yl)ethanone
SMILESCC(=O)c1ccnn1C(C)(C)C
InChIInChI=1S/C9H14N2O/c1-7(12)8-5-6-10-11(8)9(2,3)4/h5-6H,1-4H3
InChIKeyBFIWLESJJCZTKT-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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-(2-tert-butylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-tert-butylpyrazol-3-yl)ethanone (CID 83383561) is 1-(2-tert-butylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-tert-butylpyrazol-3-yl)ethanone is CC(=O)c1ccnn1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylpyrazol-3-yl)ethanone?
The InChIKey is BFIWLESJJCZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(12)8-5-6-10-11(8)9(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-(2-tert-butylpyrazol-3-yl)ethanone?
1-(2-tert-butylpyrazol-3-yl)ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrazol-3-yl)ethanone is sourced from PubChem (CID 83383561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).