2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one

C16H26N4O — CID 135869426

IUPAC2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCCCCCCCCCCn1cc2c(=O)[nH]cnc2n1
InChIInChI=1S/C16H26N4O/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-15(19-20)17-13-18-16(14)21/h12-13H,2-11H2,1H3,(H,17,18,19,21)
InChIKeyYBHOTVLAXPSLHD-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.65
Rot. Bonds10

About 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one

2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 135869426) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID135869426
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCCCCCCCCCCn1cc2c(=O)[nH]cnc2n1
InChIInChI=1S/C16H26N4O/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-15(19-20)17-13-18-16(14)21/h12-13H,2-11H2,1H3,(H,17,18,19,21)
InChIKeyYBHOTVLAXPSLHD-UHFFFAOYSA-N
XLogP3.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 135869426) is 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one is CCCCCCCCCCCn1cc2c(=O)[nH]cnc2n1.
What is the InChIKey of 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is YBHOTVLAXPSLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-15(19-20)17-13-18-16(14)21/h12-13H,2-11H2,1H3,(H,17,18,19,21).
What are the key properties of 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 290.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135869426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).