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

C20H15Cl3N4O — CID 135402947

IUPAC6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H15Cl3N4O/c1-2-15-17-19(27(26-15)18-13(22)9-12(21)10-14(18)23)24-16(25-20(17)28)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,24,25,28)
InChIKeyMKQRMAQXDANGMN-UHFFFAOYSA-N
MW433.73 g/mol
LogP5.22
Rot. Bonds4

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

6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402947) has the molecular formula C20H15Cl3N4O and a molecular weight of 433.73 g/mol. Its IUPAC name is 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402947
Molecular FormulaC20H15Cl3N4O
Molecular Weight433.73 g/mol
Exact Mass432.03
IUPAC Name6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H15Cl3N4O/c1-2-15-17-19(27(26-15)18-13(22)9-12(21)10-14(18)23)24-16(25-20(17)28)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,24,25,28)
InChIKeyMKQRMAQXDANGMN-UHFFFAOYSA-N
XLogP5.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402947) is 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MKQRMAQXDANGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N4O/c1-2-15-17-19(27(26-15)18-13(22)9-12(21)10-14(18)23)24-16(25-20(17)28)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,24,25,28).
What are the key properties of 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 433.73 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).