1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one

C12H19BrN2O3S — CID 114980136

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H19BrN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h6-7H2,1-5H3
InChIKeyIYOUHUXDRODQHV-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.91
Rot. Bonds5

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one (PubChem CID 114980136) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
PubChem CID114980136
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H19BrN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h6-7H2,1-5H3
InChIKeyIYOUHUXDRODQHV-UHFFFAOYSA-N
XLogP1.91
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
CID 116707683
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxyhexan-2-one
CID 116708278
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one (CID 114980136) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one is CCn1nc(C)c(Br)c1CC(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The InChIKey is IYOUHUXDRODQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one has a molecular weight of 351.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 114980136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).