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

C11H11ClN2O2S — CID 46215086

IUPAC3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-14-9(6-11(15)13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyVJCCLPCLDPEBQV-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.67
Rot. Bonds3

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

3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 46215086) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one
PubChem CID46215086
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-14-9(6-11(15)13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyVJCCLPCLDPEBQV-UHFFFAOYSA-N
XLogP1.67
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one (CID 46215086) is 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1CS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is VJCCLPCLDPEBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-14-9(6-11(15)13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one?
3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one has a molecular weight of 270.74 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 46215086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).