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

C10H15BrN2O3S — CID 112694974

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CS(C)(=O)=O
InChIInChI=1S/C10H15BrN2O3S/c1-4-13-9(10(11)7(2)12-13)5-8(14)6-17(3,15)16/h4-6H2,1-3H3
InChIKeyJJTNJFPCDRHHAB-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.13
Rot. Bonds5

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one (PubChem CID 112694974) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
PubChem CID112694974
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)CS(C)(=O)=O
InChIInChI=1S/C10H15BrN2O3S/c1-4-13-9(10(11)7(2)12-13)5-8(14)6-17(3,15)16/h4-6H2,1-3H3
InChIKeyJJTNJFPCDRHHAB-UHFFFAOYSA-N
XLogP1.13
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694982
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
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3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
CID 105109537
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-methoxy-3-methylbutan-2-one
CID 79198209
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578138
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one (CID 112694974) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one is CCn1nc(C)c(Br)c1CC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
The InChIKey is JJTNJFPCDRHHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-4-13-9(10(11)7(2)12-13)5-8(14)6-17(3,15)16/h4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one has a molecular weight of 323.21 g/mol, XLogP of 1.13, 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-methylsulfonylpropan-2-one is sourced from PubChem (CID 112694974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).