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

C15H13Cl3N4O2S — CID 135402937

IUPAC6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCO)[nH]c(=O)c12
InChIInChI=1S/C15H13Cl3N4O2S/c1-25-15-11-13(19-10(3-2-4-23)20-14(11)24)22(21-15)12-8(17)5-7(16)6-9(12)18/h5-6,23H,2-4H2,1H3,(H,19,20,24)
InChIKeyOPYIVZKNDBOCFQ-UHFFFAOYSA-N
MW419.72 g/mol
LogP3.72
Rot. Bonds5

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

6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402937) has the molecular formula C15H13Cl3N4O2S and a molecular weight of 419.72 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402937
Molecular FormulaC15H13Cl3N4O2S
Molecular Weight419.72 g/mol
Exact Mass417.98
IUPAC Name6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCO)[nH]c(=O)c12
InChIInChI=1S/C15H13Cl3N4O2S/c1-25-15-11-13(19-10(3-2-4-23)20-14(11)24)22(21-15)12-8(17)5-7(16)6-9(12)18/h5-6,23H,2-4H2,1H3,(H,19,20,24)
InChIKeyOPYIVZKNDBOCFQ-UHFFFAOYSA-N
XLogP3.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3-hydroxypropyl)-3-methylsulfanyl-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

Related Compounds

6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17h
CID 135402934
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17k
CID 135402938
3-ethyl-6-(4-hydroxybutyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402939
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17p
CID 135402948
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402887
3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402922
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4s
CID 135402906
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4t
CID 135402907
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10l
CID 135402920
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17b
CID 135402923

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402937) is 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCO)[nH]c(=O)c12.
What is the InChIKey of 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OPYIVZKNDBOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4O2S/c1-25-15-11-13(19-10(3-2-4-23)20-14(11)24)22(21-15)12-8(17)5-7(16)6-9(12)18/h5-6,23H,2-4H2,1H3,(H,19,20,24).
What are the key properties of 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 419.72 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).