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

C19H12BrClN4O2S — CID 137174457

IUPAC6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN4O2S/c20-12-6-4-11(5-7-12)16(26)10-28-19-23-17-15(18(27)24-19)9-22-25(17)14-3-1-2-13(21)8-14/h1-9H,10H2,(H,23,24,27)
InChIKeyIXFGGGXSSFSMMR-UHFFFAOYSA-N
MW475.76 g/mol
LogP4.50
Rot. Bonds5

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

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137174457) has the molecular formula C19H12BrClN4O2S and a molecular weight of 475.76 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137174457
Molecular FormulaC19H12BrClN4O2S
Molecular Weight475.76 g/mol
Exact Mass473.96
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C19H12BrClN4O2S/c20-12-6-4-11(5-7-12)16(26)10-28-19-23-17-15(18(27)24-19)9-22-25(17)14-3-1-2-13(21)8-14/h1-9H,10H2,(H,23,24,27)
InChIKeyIXFGGGXSSFSMMR-UHFFFAOYSA-N
XLogP4.50
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.76
LogP ≤ 54.50
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-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137174457) is 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IXFGGGXSSFSMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4O2S/c20-12-6-4-11(5-7-12)16(26)10-28-19-23-17-15(18(27)24-19)9-22-25(17)14-3-1-2-13(21)8-14/h1-9H,10H2,(H,23,24,27).
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 475.76 g/mol, XLogP of 4.50, 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-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137174457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).