5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one

C11H11FN2OS — CID 146590656

IUPAC5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2F)[nH]n1CCS
InChIInChI=1S/C11H11FN2OS/c12-9-4-2-1-3-8(9)10-7-11(15)14(13-10)5-6-16/h1-4,7,13,16H,5-6H2
InChIKeyJZKHUPZDXBKANF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.91
Rot. Bonds3

About 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one

5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one (PubChem CID 146590656) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
PubChem CID146590656
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccccc2F)[nH]n1CCS
InChIInChI=1S/C11H11FN2OS/c12-9-4-2-1-3-8(9)10-7-11(15)14(13-10)5-6-16/h1-4,7,13,16H,5-6H2
InChIKeyJZKHUPZDXBKANF-UHFFFAOYSA-N
XLogP1.91
TPSA37.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one (CID 146590656) is 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one is O=c1cc(-c2ccccc2F)[nH]n1CCS.
What is the InChIKey of 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one?
The InChIKey is JZKHUPZDXBKANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c12-9-4-2-1-3-8(9)10-7-11(15)14(13-10)5-6-16/h1-4,7,13,16H,5-6H2.
What are the key properties of 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one?
5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one has a molecular weight of 238.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 146590656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).