5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one

C23H20N2O3S — CID 51375276

IUPAC5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one
SMILESO=c1c(CC[S@](=O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2/t29-/m0/s1
InChIKeyAUMHDRMJJNZTPB-LJAQVGFWSA-N
MW404.49 g/mol
LogP3.68
Rot. Bonds6

About 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one

5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one (PubChem CID 51375276) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one.

Molecular Properties

Compound Name5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one
PubChem CID51375276
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one
SMILESO=c1c(CC[S@](=O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2/t29-/m0/s1
InChIKeyAUMHDRMJJNZTPB-LJAQVGFWSA-N
XLogP3.68
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one?
The IUPAC name of 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one (CID 51375276) is 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one.
What is the SMILES notation for 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one?
The canonical SMILES for 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one is O=c1c(CC[S@](=O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one?
The InChIKey is AUMHDRMJJNZTPB-LJAQVGFWSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2/t29-/m0/s1.
What are the key properties of 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one?
5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one has a molecular weight of 404.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,2-diphenyl-4-[2-[(S)-phenylsulfinyl]ethyl]pyrazol-3-one is sourced from PubChem (CID 51375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).