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

C11H11ClN2OS — CID 58453290

IUPAC3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CSc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c1-14-9(6-11(15)13-14)7-16-10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyVSUOHRSXIOMNDS-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.66
Rot. Bonds3

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

3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one (PubChem CID 58453290) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
PubChem CID58453290
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1CSc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c1-14-9(6-11(15)13-14)7-16-10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H,13,15)
InChIKeyVSUOHRSXIOMNDS-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 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one (CID 58453290) is 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1CSc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
The InChIKey is VSUOHRSXIOMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-14-9(6-11(15)13-14)7-16-10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one?
3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-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 3-[(3-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 58453290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).