5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C18H10BrF3N4O2S — CID 55753677

IUPAC5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)c1sccc1Br
InChIInChI=1S/C18H10BrF3N4O2S/c19-13-4-5-29-15(13)14(27)8-25-9-23-16-12(17(25)28)7-24-26(16)11-3-1-2-10(6-11)18(20,21)22/h1-7,9H,8H2
InChIKeyFIYVCUCIWXROCW-UHFFFAOYSA-N
MW483.27 g/mol
LogP4.31
Rot. Bonds4

About 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 55753677) has the molecular formula C18H10BrF3N4O2S and a molecular weight of 483.27 g/mol. Its IUPAC name is 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID55753677
Molecular FormulaC18H10BrF3N4O2S
Molecular Weight483.27 g/mol
Exact Mass481.97
IUPAC Name5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)c1sccc1Br
InChIInChI=1S/C18H10BrF3N4O2S/c19-13-4-5-29-15(13)14(27)8-25-9-23-16-12(17(25)28)7-24-26(16)11-3-1-2-10(6-11)18(20,21)22/h1-7,9H,8H2
InChIKeyFIYVCUCIWXROCW-UHFFFAOYSA-N
XLogP4.31
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 55753677) is 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)c1sccc1Br.
What is the InChIKey of 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FIYVCUCIWXROCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3N4O2S/c19-13-4-5-29-15(13)14(27)8-25-9-23-16-12(17(25)28)7-24-26(16)11-3-1-2-10(6-11)18(20,21)22/h1-7,9H,8H2.
What are the key properties of 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 483.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 55753677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).