1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one

C11H18N2O — CID 105117461

IUPAC1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cnn(C)c1C
InChIInChI=1S/C11H18N2O/c1-5-9(6-2)11(14)10-7-12-13(4)8(10)3/h7,9H,5-6H2,1-4H3
InChIKeyZXDLYIKZAIFEAM-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.35
Rot. Bonds4

About 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one

1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one (PubChem CID 105117461) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one
PubChem CID105117461
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cnn(C)c1C
InChIInChI=1S/C11H18N2O/c1-5-9(6-2)11(14)10-7-12-13(4)8(10)3/h7,9H,5-6H2,1-4H3
InChIKeyZXDLYIKZAIFEAM-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,5-dimethylpyrazol-4-yl)-3-methyl-4-oxobutanoic acid
CID 79584024
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
4-amino-1-(1,5-dimethylpyrazol-4-yl)butan-1-one
CID 82408297
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
2-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)butan-1-one
CID 115809538
N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
N,N-bis(2-hydroxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61234511
N-[(1R)-1-cyclohexylpropyl]-1,5-dimethylpyrazole-4-carboxamide
CID 95288937
(2S)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833340
2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-ethylbutanoic acid
CID 79806439
N-(2-bromoethyl)-1,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 80665959

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one (CID 105117461) is 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cnn(C)c1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one?
The InChIKey is ZXDLYIKZAIFEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-9(6-2)11(14)10-7-12-13(4)8(10)3/h7,9H,5-6H2,1-4H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one?
1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 105117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).