1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one

C11H18N2O — CID 63891496

IUPAC1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one
SMILESCCn1cc(C(=O)CC(C)(C)C)cn1
InChIInChI=1S/C11H18N2O/c1-5-13-8-9(7-12-13)10(14)6-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyHBTIKXQZPMJPAJ-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.52
Rot. Bonds3

About 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one

1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one (PubChem CID 63891496) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one
PubChem CID63891496
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one
SMILESCCn1cc(C(=O)CC(C)(C)C)cn1
InChIInChI=1S/C11H18N2O/c1-5-13-8-9(7-12-13)10(14)6-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyHBTIKXQZPMJPAJ-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
2-amino-1-(1-ethylpyrazol-4-yl)-2-methylbutan-1-one
CID 116590216
(E)-4-(1-ethylpyrazol-4-yl)pent-3-en-2-one
CID 103970881
N-(2-amino-2-methylpropyl)-1-ethylpyrazole-4-carboxamide
CID 119627511
6-amino-1-(1-ethylpyrazol-4-yl)hexan-1-one
CID 116549892
3-cyclohexyl-1-(1-ethylpyrazol-4-yl)propan-1-one
CID 114964350
1-ethyl-N-(2-hydroxy-2,3-dimethylbutyl)pyrazole-4-carboxamide
CID 111484338
1-(1-ethylpyrazol-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62797724
1-(1-ethylpyrazol-4-yl)-2-naphthalen-1-ylethanone
CID 105083264
N,N-di(butan-2-yl)-1-ethylpyrazole-4-carboxamide
CID 75523998
2-ethyl-1-(1-ethylpyrazol-4-yl)but-2-en-1-one
CID 103447372

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one (CID 63891496) is 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one is CCn1cc(C(=O)CC(C)(C)C)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one?
The InChIKey is HBTIKXQZPMJPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-13-8-9(7-12-13)10(14)6-11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one?
1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 63891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).