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

C11H11ClN2O2S — CID 46215085

IUPAC5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CS(=O)c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C11H11ClN2O2S/c1-14-11(15)6-9(13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3
InChIKeyCCNXLMJCSVPXRP-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.67
Rot. Bonds3

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

5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 46215085) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one
PubChem CID46215085
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CS(=O)c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C11H11ClN2O2S/c1-14-11(15)6-9(13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3
InChIKeyCCNXLMJCSVPXRP-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 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one (CID 46215085) is 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(CS(=O)c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is CCNXLMJCSVPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-14-11(15)6-9(13-14)7-17(16)10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one?
5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-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 5-[(4-chlorophenyl)sulfinylmethyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 46215085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).