3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one

C10H9ClN2OS — CID 2799650

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(CSc2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H9ClN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-4H,5-6H2,(H,13,14)
InChIKeyNWIYVZZDWHHYGV-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.31
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one

3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one (PubChem CID 2799650) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
PubChem CID2799650
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(CSc2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H9ClN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-4H,5-6H2,(H,13,14)
InChIKeyNWIYVZZDWHHYGV-UHFFFAOYSA-N
XLogP2.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one (CID 2799650) is 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one is O=C1CC(CSc2ccc(Cl)cc2)=NN1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
The InChIKey is NWIYVZZDWHHYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-4H,5-6H2,(H,13,14).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one?
3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one has a molecular weight of 240.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 2799650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).