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

C19H13BrN4O2S — CID 4062934

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O2S/c20-13-8-6-12(7-9-13)16(25)11-27-19-22-17-15(10-21-23-17)18(26)24(19)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,23)
InChIKeyFFONHEXYYPCXKC-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.85
Rot. Bonds5

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

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4062934) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4062934
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN4O2S/c20-13-8-6-12(7-9-13)16(25)11-27-19-22-17-15(10-21-23-17)18(26)24(19)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,23)
InChIKeyFFONHEXYYPCXKC-UHFFFAOYSA-N
XLogP3.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.85
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-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4062934) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FFONHEXYYPCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-13-8-6-12(7-9-13)16(25)11-27-19-22-17-15(10-21-23-17)18(26)24(19)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,23).
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 441.31 g/mol, XLogP of 3.85, 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-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4062934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).