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

C21H17Cl3N4O3 — CID 135402944

IUPAC6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3ccc(OC)c(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O3/c1-4-14-17-20(28(27-14)18-12(23)8-11(22)9-13(18)24)25-19(26-21(17)29)10-5-6-15(30-2)16(7-10)31-3/h5-9H,4H2,1-3H3,(H,25,26,29)
InChIKeyQAWLOGFOABNJFP-UHFFFAOYSA-N
MW479.75 g/mol
LogP5.32
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402944) has the molecular formula C21H17Cl3N4O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402944
Molecular FormulaC21H17Cl3N4O3
Molecular Weight479.75 g/mol
Exact Mass478.04
IUPAC Name6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3ccc(OC)c(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C21H17Cl3N4O3/c1-4-14-17-20(28(27-14)18-12(23)8-11(22)9-13(18)24)25-19(26-21(17)29)10-5-6-15(30-2)16(7-10)31-3/h5-9H,4H2,1-3H3,(H,25,26,29)
InChIKeyQAWLOGFOABNJFP-UHFFFAOYSA-N
XLogP5.32
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402944) is 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3ccc(OC)c(OC)c3)[nH]c(=O)c12.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QAWLOGFOABNJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3/c1-4-14-17-20(28(27-14)18-12(23)8-11(22)9-13(18)24)25-19(26-21(17)29)10-5-6-15(30-2)16(7-10)31-3/h5-9H,4H2,1-3H3,(H,25,26,29).
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 479.75 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).