6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H12BrF3N4O2S — CID 4070428

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H12BrF3N4O2S/c21-13-6-4-11(5-7-13)16(29)10-31-19-26-17-15(9-25-27-17)18(30)28(19)14-3-1-2-12(8-14)20(22,23)24/h1-9H,10H2,(H,25,27)
InChIKeySPWGZQCKPVRYCY-UHFFFAOYSA-N
MW509.31 g/mol
LogP4.87
Rot. Bonds5

About 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4070428) has the molecular formula C20H12BrF3N4O2S and a molecular weight of 509.31 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4070428
Molecular FormulaC20H12BrF3N4O2S
Molecular Weight509.31 g/mol
Exact Mass507.98
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H12BrF3N4O2S/c21-13-6-4-11(5-7-13)16(29)10-31-19-26-17-15(9-25-27-17)18(30)28(19)14-3-1-2-12(8-14)20(22,23)24/h1-9H,10H2,(H,25,27)
InChIKeySPWGZQCKPVRYCY-UHFFFAOYSA-N
XLogP4.87
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4070428) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SPWGZQCKPVRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N4O2S/c21-13-6-4-11(5-7-13)16(29)10-31-19-26-17-15(9-25-27-17)18(30)28(19)14-3-1-2-12(8-14)20(22,23)24/h1-9H,10H2,(H,25,27).
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 509.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4070428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).