6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C9H12N4OS — CID 135517173

IUPAC6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-15-9-11-7-6(5-10-13-7)8(14)12-9/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyKDXKXYOWAMEDIA-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.54
Rot. Bonds4

About 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135517173) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135517173
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-15-9-11-7-6(5-10-13-7)8(14)12-9/h5H,2-4H2,1H3,(H2,10,11,12,13,14)
InChIKeyKDXKXYOWAMEDIA-UHFFFAOYSA-N
XLogP1.54
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 135517173) is 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is CCCCSc1nc2[nH]ncc2c(=O)[nH]1.
What is the InChIKey of 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KDXKXYOWAMEDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-3-4-15-9-11-7-6(5-10-13-7)8(14)12-9/h5H,2-4H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 224.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135517173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).