6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

C9H12N4OS — CID 138523164

IUPAC6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCCn1[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C9H12N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyMVFYVVUFFKHTHB-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.25
Rot. Bonds3

About 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523164) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138523164
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCCn1[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C9H12N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyMVFYVVUFFKHTHB-UHFFFAOYSA-N
XLogP1.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 138523164) is 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is CCCn1[nH]c2nc(SC)ncc2c1=O.
What is the InChIKey of 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is MVFYVVUFFKHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h5H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 224.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-propyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).