4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one

C15H18N2O3S — CID 105103910

IUPAC4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O3S/c1-2-21(19,20)12-6-9-15(18)14-10-11-17(16-14)13-7-4-3-5-8-13/h3-5,7-8,10-11H,2,6,9,12H2,1H3
InChIKeyQMMMJLKTAPBIIL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.27
Rot. Bonds7

About 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one

4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one (PubChem CID 105103910) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
PubChem CID105103910
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O3S/c1-2-21(19,20)12-6-9-15(18)14-10-11-17(16-14)13-7-4-3-5-8-13/h3-5,7-8,10-11H,2,6,9,12H2,1H3
InChIKeyQMMMJLKTAPBIIL-UHFFFAOYSA-N
XLogP2.27
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-ethylsulfonylpropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 95322595
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
CID 105091340
3-(2-methylpyrazol-3-yl)-1-(1-phenylpyrazol-3-yl)propan-1-one
CID 103024371
4-(oxolan-2-yl)-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105106944
(4-ethylsulfonylpiperazin-1-yl)-(1-phenylpyrazol-3-yl)methanone
CID 51100591
1-(1-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 65195803
2-(4-chlorophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078013
2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078940
3-[methyl-(1-phenylpyrazole-3-carbonyl)amino]propanoic acid
CID 60988552
4-ethylsulfonyl-1-(4-methylquinolin-2-yl)butan-1-one
CID 114754641
1-(1-phenylpyrazol-3-yl)-2-thiophen-3-ylethanone
CID 105091060

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one (CID 105103910) is 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one is CCS(=O)(=O)CCCC(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one?
The InChIKey is QMMMJLKTAPBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-21(19,20)12-6-9-15(18)14-10-11-17(16-14)13-7-4-3-5-8-13/h3-5,7-8,10-11H,2,6,9,12H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one?
4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one has a molecular weight of 306.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 105103910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).