6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H14BrCl3N4O — CID 135402963

IUPAC6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(Br)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H14BrCl3N4O/c1-2-15-17-19(28(27-15)18-13(23)8-12(22)9-14(18)24)25-16(26-20(17)29)7-10-3-5-11(21)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,25,26,29)
InChIKeyZIXQXEIXOHWQCK-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.98
Rot. Bonds4

About 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402963) has the molecular formula C20H14BrCl3N4O and a molecular weight of 512.62 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402963
Molecular FormulaC20H14BrCl3N4O
Molecular Weight512.62 g/mol
Exact Mass509.94
IUPAC Name6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(Br)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H14BrCl3N4O/c1-2-15-17-19(28(27-15)18-13(23)8-12(22)9-14(18)24)25-16(26-20(17)29)7-10-3-5-11(21)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,25,26,29)
InChIKeyZIXQXEIXOHWQCK-UHFFFAOYSA-N
XLogP5.98
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402963) is 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(Br)cc3)[nH]c(=O)c12.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZIXQXEIXOHWQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl3N4O/c1-2-15-17-19(28(27-15)18-13(23)8-12(22)9-14(18)24)25-16(26-20(17)29)7-10-3-5-11(21)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,25,26,29).
What are the key properties of 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 512.62 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).