3-(4-methylsulfonylpyrazol-1-yl)butan-2-one

C8H12N2O3S — CID 165478100

IUPAC3-(4-methylsulfonylpyrazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C8H12N2O3S/c1-6(7(2)11)10-5-8(4-9-10)14(3,12)13/h4-6H,1-3H3
InChIKeyLULTZNQZRJZSCV-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.44
Rot. Bonds3

About 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one

3-(4-methylsulfonylpyrazol-1-yl)butan-2-one (PubChem CID 165478100) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylpyrazol-1-yl)butan-2-one
PubChem CID165478100
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-(4-methylsulfonylpyrazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cc(S(C)(=O)=O)cn1
InChIInChI=1S/C8H12N2O3S/c1-6(7(2)11)10-5-8(4-9-10)14(3,12)13/h4-6H,1-3H3
InChIKeyLULTZNQZRJZSCV-UHFFFAOYSA-N
XLogP0.44
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloropyrazol-1-yl)butan-2-one
CID 61036179
1-(1-amino-1-oxopropan-2-yl)pyrazole-4-sulfonyl chloride
CID 82914200
5-(4-methylsulfonylpyrazol-1-yl)pentan-2-ol
CID 165472463
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
2-(4-methylsulfonylpyrazol-1-yl)pentan-1-amine
CID 165477577
2-amino-3-(4-methylsulfonylpyrazol-1-yl)propanoic acid
CID 165480243
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094
(1S)-1-[4-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanol
CID 165472374
N-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688421
2-(4-carbamoylpyrazol-1-yl)propanoic acid
CID 19623315
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 120660544

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one?
The IUPAC name of 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one (CID 165478100) is 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one.
What is the SMILES notation for 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one?
The canonical SMILES for 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one is CC(=O)C(C)n1cc(S(C)(=O)=O)cn1.
What is the InChIKey of 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one?
The InChIKey is LULTZNQZRJZSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-6(7(2)11)10-5-8(4-9-10)14(3,12)13/h4-6H,1-3H3.
What are the key properties of 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one?
3-(4-methylsulfonylpyrazol-1-yl)butan-2-one has a molecular weight of 216.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpyrazol-1-yl)butan-2-one is sourced from PubChem (CID 165478100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).