2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one

C12H14N2O3S — CID 66022156

IUPAC2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)CCn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H14N2O3S/c1-18(16,17)8-7-14-12(15)9-11(13-14)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyFLSTXMNEHPRKGC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.89
Rot. Bonds4

About 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one

2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 66022156) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID66022156
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
SMILESCS(=O)(=O)CCn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C12H14N2O3S/c1-18(16,17)8-7-14-12(15)9-11(13-14)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyFLSTXMNEHPRKGC-UHFFFAOYSA-N
XLogP0.89
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-isobutyl-3-phenyl-1H-pyrazol-5-ol
CID 66020859
N-[2-[3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
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2-ethyl-5-(2-fluorophenyl)-1H-pyrazol-3-one
CID 131513389
5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
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S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
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1-Hexyl-3-phenyl-5-pyrazolone
CID 91524078
N'-[1-(4-fluorophenyl)ethenyl]-3,4-dimethyl-2-oxo-1,3-thiazole-5-carbohydrazide
CID 4082278
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-ol
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CID 52322783

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one (CID 66022156) is 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one is CS(=O)(=O)CCn1[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is FLSTXMNEHPRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-18(16,17)8-7-14-12(15)9-11(13-14)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one?
2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 266.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).