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

C11H11ClN2OS — CID 3842739

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3
InChIKeyFPBSAQDOGXIBNI-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.66
Rot. Bonds3

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

5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 3842739) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
PubChem CID3842739
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3
InChIKeyFPBSAQDOGXIBNI-UHFFFAOYSA-N
XLogP2.66
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one (CID 3842739) is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FPBSAQDOGXIBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one?
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 254.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).