3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H18F3N3O2S — CID 21253107

IUPAC3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C26H18F3N3O2S/c27-26(28,29)18-5-4-6-20(13-18)34-16-19-14-24(33)32-25(31-19)23(15-30-32)17-9-11-22(12-10-17)35-21-7-2-1-3-8-21/h1-15,30H,16H2
InChIKeyRWBPMDPRWCXINQ-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.44
Rot. Bonds6

About 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21253107) has the molecular formula C26H18F3N3O2S and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21253107
Molecular FormulaC26H18F3N3O2S
Molecular Weight493.51 g/mol
Exact Mass493.11
IUPAC Name3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12
InChIInChI=1S/C26H18F3N3O2S/c27-26(28,29)18-5-4-6-20(13-18)34-16-19-14-24(33)32-25(31-19)23(15-30-32)17-9-11-22(12-10-17)35-21-7-2-1-3-8-21/h1-15,30H,16H2
InChIKeyRWBPMDPRWCXINQ-UHFFFAOYSA-N
XLogP6.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-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 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21253107) is 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(Sc4ccccc4)cc3)c[nH]n12.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RWBPMDPRWCXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2S/c27-26(28,29)18-5-4-6-20(13-18)34-16-19-14-24(33)32-25(31-19)23(15-30-32)17-9-11-22(12-10-17)35-21-7-2-1-3-8-21/h1-15,30H,16H2.
What are the key properties of 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 493.51 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21253107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).