1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one

C11H17BrN2O3S — CID 112694982

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
SMILESCCc1nn(CC)c(CC(=O)CS(C)(=O)=O)c1Br
InChIInChI=1S/C11H17BrN2O3S/c1-4-9-11(12)10(14(5-2)13-9)6-8(15)7-18(3,16)17/h4-7H2,1-3H3
InChIKeyDKOLZHTWYMVKCD-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.38
Rot. Bonds6

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one (PubChem CID 112694982) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
PubChem CID112694982
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
SMILESCCc1nn(CC)c(CC(=O)CS(C)(=O)=O)c1Br
InChIInChI=1S/C11H17BrN2O3S/c1-4-9-11(12)10(14(5-2)13-9)6-8(15)7-18(3,16)17/h4-7H2,1-3H3
InChIKeyDKOLZHTWYMVKCD-UHFFFAOYSA-N
XLogP1.38
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)pentan-2-one
CID 116555845
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
4-amino-1-(4-bromo-1,3-diethylpyrazol-5-yl)-5,5-dimethylhexan-2-one
CID 116608410
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethylpent-3-en-2-one
CID 103447397
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
1-(5-amino-2-bromophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanone
CID 116602791
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-methylimidazol-4-yl)ethanone
CID 82895109
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfonyl]ethanamine
CID 81176258

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one (CID 112694982) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one is CCc1nn(CC)c(CC(=O)CS(C)(=O)=O)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The InChIKey is DKOLZHTWYMVKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-4-9-11(12)10(14(5-2)13-9)6-8(15)7-18(3,16)17/h4-7H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one has a molecular weight of 337.24 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 112694982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).