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

C18H12BrClN4OS — CID 3578533

IUPAC6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2cccc(Br)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN4OS/c19-12-3-1-2-11(8-12)10-26-18-22-16-15(9-21-23-16)17(25)24(18)14-6-4-13(20)5-7-14/h1-9H,10H2,(H,21,23)
InChIKeyVZJMJRVXQWCYEX-UHFFFAOYSA-N
MW447.75 g/mol
LogP4.82
Rot. Bonds4

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

6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3578533) has the molecular formula C18H12BrClN4OS and a molecular weight of 447.75 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3578533
Molecular FormulaC18H12BrClN4OS
Molecular Weight447.75 g/mol
Exact Mass445.96
IUPAC Name6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2cccc(Br)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN4OS/c19-12-3-1-2-11(8-12)10-26-18-22-16-15(9-21-23-16)17(25)24(18)14-6-4-13(20)5-7-14/h1-9H,10H2,(H,21,23)
InChIKeyVZJMJRVXQWCYEX-UHFFFAOYSA-N
XLogP4.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3578533) is 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2cccc(Br)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VZJMJRVXQWCYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN4OS/c19-12-3-1-2-11(8-12)10-26-18-22-16-15(9-21-23-16)17(25)24(18)14-6-4-13(20)5-7-14/h1-9H,10H2,(H,21,23).
What are the key properties of 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 447.75 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methylsulfanyl]-5-(4-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3578533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).