5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C19H13BrN4O2S — CID 4256111

IUPAC5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H13BrN4O2S/c20-13-6-8-14(9-7-13)24-18(26)15-10-21-23-17(15)22-19(24)27-11-16(25)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)
InChIKeyDFJJMPTVFUXYOF-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.85
Rot. Bonds5

About 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4256111) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4256111
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H13BrN4O2S/c20-13-6-8-14(9-7-13)24-18(26)15-10-21-23-17(15)22-19(24)27-11-16(25)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)
InChIKeyDFJJMPTVFUXYOF-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 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4256111) is 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DFJJMPTVFUXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-13-6-8-14(9-7-13)24-18(26)15-10-21-23-17(15)22-19(24)27-11-16(25)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23).
What are the key properties of 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-bromophenyl)-6-phenacylsulfanyl-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 5-(4-bromophenyl)-6-phenacylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4256111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).