1-(1,5-ditert-butylpyrazol-4-yl)ethanone

C13H22N2O — CID 105479735

IUPAC1-(1,5-ditert-butylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-9(16)10-8-14-15(13(5,6)7)11(10)12(2,3)4/h8H,1-7H3
InChIKeyJVBFHUXWZJLMMR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds1

About 1-(1,5-ditert-butylpyrazol-4-yl)ethanone

1-(1,5-ditert-butylpyrazol-4-yl)ethanone (PubChem CID 105479735) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1,5-ditert-butylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,5-ditert-butylpyrazol-4-yl)ethanone
PubChem CID105479735
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1,5-ditert-butylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C13H22N2O/c1-9(16)10-8-14-15(13(5,6)7)11(10)12(2,3)4/h8H,1-7H3
InChIKeyJVBFHUXWZJLMMR-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone
CID 86721220
1-tert-butyl-5-(propan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 68584245
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358929
3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119233151
[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
CID 141201173
5-amino-1-tert-butyl-N-(4-chlorophenyl)pyrazole-4-carboxamide
CID 166238811
1-tert-butyl-5-(2-methoxyethyl)pyrazole-4-carboxylic acid
CID 68584322
1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 138992268
1-(5-amino-1-ethylpyrazol-4-yl)ethanone
CID 119054334
1-(5-amino-1-propan-2-ylpyrazol-4-yl)ethanone
CID 119054332
1-[5-(aminomethyl)-1-methylpyrazol-4-yl]ethanone
CID 165464413
N-(1-amino-2-methylpropan-2-yl)-1-tert-butyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119521515

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-ditert-butylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1,5-ditert-butylpyrazol-4-yl)ethanone (CID 105479735) is 1-(1,5-ditert-butylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1,5-ditert-butylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1,5-ditert-butylpyrazol-4-yl)ethanone is CC(=O)c1cnn(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1-(1,5-ditert-butylpyrazol-4-yl)ethanone?
The InChIKey is JVBFHUXWZJLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(16)10-8-14-15(13(5,6)7)11(10)12(2,3)4/h8H,1-7H3.
What are the key properties of 1-(1,5-ditert-butylpyrazol-4-yl)ethanone?
1-(1,5-ditert-butylpyrazol-4-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-ditert-butylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105479735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).