3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H16F3N3O2S — CID 70221241

IUPAC3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3cc(-c4ccccc4)cs3)c[nH]n12
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)17-7-4-8-19(10-17)32-13-18-11-22(31)30-23(29-18)20(12-28-30)21-9-16(14-33-21)15-5-2-1-3-6-15/h1-12,14,28H,13H2
InChIKeySYNRXBSZWHLZLR-UHFFFAOYSA-N
MW467.47 g/mol
LogP6.02
Rot. Bonds5

About 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70221241) has the molecular formula C24H16F3N3O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70221241
Molecular FormulaC24H16F3N3O2S
Molecular Weight467.47 g/mol
Exact Mass467.09
IUPAC Name3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3cc(-c4ccccc4)cs3)c[nH]n12
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)17-7-4-8-19(10-17)32-13-18-11-22(31)30-23(29-18)20(12-28-30)21-9-16(14-33-21)15-5-2-1-3-6-15/h1-12,14,28H,13H2
InChIKeySYNRXBSZWHLZLR-UHFFFAOYSA-N
XLogP6.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclopentyloxymethyl)-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70223983
3-phenyl-5-(pyridin-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98132985
2-phenyl-5-[[5-(trifluoromethyl)thiophen-3-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448282
5-(phenoxymethyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171140798
5-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171140481
2-(methoxymethyl)-5-[(4-methoxyphenoxy)methyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973795
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
2-propan-2-ylsulfanyl-7-[[3-(trifluoromethyl)phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874149
2-(4-methylsulfonylphenyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 166189607
3-thiophen-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274071
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
6-cyclohexyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 67787012

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70221241) is 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(C(F)(F)F)c2)nc2c(-c3cc(-c4ccccc4)cs3)c[nH]n12.
What is the InChIKey of 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SYNRXBSZWHLZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2S/c25-24(26,27)17-7-4-8-19(10-17)32-13-18-11-22(31)30-23(29-18)20(12-28-30)21-9-16(14-33-21)15-5-2-1-3-6-15/h1-12,14,28H,13H2.
What are the key properties of 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 467.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylthiophen-2-yl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70221241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).