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

C13H15ClN2OS — CID 20570950

IUPAC2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)Sc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H15ClN2OS/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3
InChIKeyHIZHYWYVBHINOQ-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.32
Rot. Bonds4

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

2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20570950) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20570950
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CC(C)Sc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H15ClN2OS/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3
InChIKeyHIZHYWYVBHINOQ-UHFFFAOYSA-N
XLogP3.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one (CID 20570950) is 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(CC(C)Sc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HIZHYWYVBHINOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9-7-13(17)16(15-9)8-10(2)18-12-5-3-11(14)4-6-12/h3-7,10,15H,8H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one?
2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 282.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylpropyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20570950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).