3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one

C11H11ClN2O3S — CID 46215258

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O3S/c1-14-9(6-11(15)13-14)7-18(16,17)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyQVTZOVFJGXESIO-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.34
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one

3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 46215258) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one
PubChem CID46215258
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O3S/c1-14-9(6-11(15)13-14)7-18(16,17)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyQVTZOVFJGXESIO-UHFFFAOYSA-N
XLogP1.34
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one (CID 46215258) is 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is QVTZOVFJGXESIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c1-14-9(6-11(15)13-14)7-18(16,17)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one?
3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one has a molecular weight of 286.74 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 46215258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).