2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone

C14H15ClN2O3S — CID 114979194

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cccc(S(C)(=O)=O)c2)c1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-9-14(15)12(17(2)16-9)8-13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3
InChIKeyKLLRYTOTAFSKMK-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.21
Rot. Bonds4

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone (PubChem CID 114979194) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
PubChem CID114979194
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
SMILESCc1nn(C)c(CC(=O)c2cccc(S(C)(=O)=O)c2)c1Cl
InChIInChI=1S/C14H15ClN2O3S/c1-9-14(15)12(17(2)16-9)8-13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3
InChIKeyKLLRYTOTAFSKMK-UHFFFAOYSA-N
XLogP2.21
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 114979332
1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979939
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114979303
2-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962970
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 115779650
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105108598
1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
CID 114981634
1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 66424220
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273633
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone (CID 114979194) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone is Cc1nn(C)c(CC(=O)c2cccc(S(C)(=O)=O)c2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone?
The InChIKey is KLLRYTOTAFSKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9-14(15)12(17(2)16-9)8-13(18)10-5-4-6-11(7-10)21(3,19)20/h4-7H,8H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone has a molecular weight of 326.81 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 114979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).