2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one

C22H16N2OS — CID 14396885

IUPAC2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one
SMILESO=c1cc(-c2ccccc2)n(-c2ccccc2)n1C(=S)c1ccccc1
InChIInChI=1S/C22H16N2OS/c25-21-16-20(17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)24(21)22(26)18-12-6-2-7-13-18/h1-16H
InChIKeyQAFZOYZJJUVSOY-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.53
Rot. Bonds3

About 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one

2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one (PubChem CID 14396885) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one
PubChem CID14396885
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC Name2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one
SMILESO=c1cc(-c2ccccc2)n(-c2ccccc2)n1C(=S)c1ccccc1
InChIInChI=1S/C22H16N2OS/c25-21-16-20(17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)24(21)22(26)18-12-6-2-7-13-18/h1-16H
InChIKeyQAFZOYZJJUVSOY-UHFFFAOYSA-N
XLogP4.53
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one?
The IUPAC name of 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one (CID 14396885) is 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one.
What is the SMILES notation for 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one?
The canonical SMILES for 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one is O=c1cc(-c2ccccc2)n(-c2ccccc2)n1C(=S)c1ccccc1.
What is the InChIKey of 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one?
The InChIKey is QAFZOYZJJUVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c25-21-16-20(17-10-4-1-5-11-17)23(19-14-8-3-9-15-19)24(21)22(26)18-12-6-2-7-13-18/h1-16H.
What are the key properties of 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one?
2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one has a molecular weight of 356.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioyl)-1,5-diphenylpyrazol-3-one is sourced from PubChem (CID 14396885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).