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

C17H17Cl3N4O2 — CID 135402939

IUPAC3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCO)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O2/c1-2-12-14-16(21-13(22-17(14)26)5-3-4-6-25)24(23-12)15-10(19)7-9(18)8-11(15)20/h7-8,25H,2-6H2,1H3,(H,21,22,26)
InChIKeyPKENODBLXMNPET-UHFFFAOYSA-N
MW415.71 g/mol
LogP3.95
Rot. Bonds6

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

3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402939) has the molecular formula C17H17Cl3N4O2 and a molecular weight of 415.71 g/mol. Its IUPAC name is 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402939
Molecular FormulaC17H17Cl3N4O2
Molecular Weight415.71 g/mol
Exact Mass414.04
IUPAC Name3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCO)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O2/c1-2-12-14-16(21-13(22-17(14)26)5-3-4-6-25)24(23-12)15-10(19)7-9(18)8-11(15)20/h7-8,25H,2-6H2,1H3,(H,21,22,26)
InChIKeyPKENODBLXMNPET-UHFFFAOYSA-N
XLogP3.95
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402939) is 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCO)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PKENODBLXMNPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O2/c1-2-12-14-16(21-13(22-17(14)26)5-3-4-6-25)24(23-12)15-10(19)7-9(18)8-11(15)20/h7-8,25H,2-6H2,1H3,(H,21,22,26).
What are the key properties of 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 415.71 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).