1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one

C9H14N2O3S — CID 105084216

IUPAC1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
SMILESCn1nccc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-11-8(5-6-10-11)9(12)4-3-7-15(2,13)14/h5-6H,3-4,7H2,1-2H3
InChIKeyKITDWAHWVFXLKL-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.43
Rot. Bonds5

About 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one

1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one (PubChem CID 105084216) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
PubChem CID105084216
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
SMILESCn1nccc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H14N2O3S/c1-11-8(5-6-10-11)9(12)4-3-7-15(2,13)14/h5-6H,3-4,7H2,1-2H3
InChIKeyKITDWAHWVFXLKL-UHFFFAOYSA-N
XLogP0.43
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 114972635
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4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 116605383
3-(diethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 79078086
1-(1-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 65195803
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
1-(2-methylpyrazol-3-yl)-2-methylsulfonylpropan-1-one
CID 114972552
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
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4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one (CID 105084216) is 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one is Cn1nccc1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is KITDWAHWVFXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11-8(5-6-10-11)9(12)4-3-7-15(2,13)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one?
1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 230.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 105084216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).