2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C16H11F3N2OS — CID 2951253

IUPAC2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Sc2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)14-13(23-12-9-5-2-6-10-12)15(22)21(20-14)11-7-3-1-4-8-11/h1-10,20H
InChIKeyFGFFWXXJHSPOGX-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.34
Rot. Bonds3

About 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 2951253) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID2951253
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Sc2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C16H11F3N2OS/c17-16(18,19)14-13(23-12-9-5-2-6-10-12)15(22)21(20-14)11-7-3-1-4-8-11/h1-10,20H
InChIKeyFGFFWXXJHSPOGX-UHFFFAOYSA-N
XLogP4.34
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 2951253) is 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(Sc2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is FGFFWXXJHSPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c17-16(18,19)14-13(23-12-9-5-2-6-10-12)15(22)21(20-14)11-7-3-1-4-8-11/h1-10,20H.
What are the key properties of 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 336.34 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-phenylsulfanyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2951253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).