5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C13H12ClN5O3 — CID 154606661

IUPAC5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(Cl)nc2cnn(CCOc3ccc(CO)nc3)c12
InChIInChI=1S/C13H12ClN5O3/c14-13-17-10-6-16-19(11(10)12(21)18-13)3-4-22-9-2-1-8(7-20)15-5-9/h1-2,5-6,20H,3-4,7H2,(H,17,18,21)
InChIKeyVLIXPJKHWHLLJQ-UHFFFAOYSA-N
MW321.72 g/mol
LogP0.74
Rot. Bonds5

About 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606661) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606661
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(Cl)nc2cnn(CCOc3ccc(CO)nc3)c12
InChIInChI=1S/C13H12ClN5O3/c14-13-17-10-6-16-19(11(10)12(21)18-13)3-4-22-9-2-1-8(7-20)15-5-9/h1-2,5-6,20H,3-4,7H2,(H,17,18,21)
InChIKeyVLIXPJKHWHLLJQ-UHFFFAOYSA-N
XLogP0.74
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606661) is 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(Cl)nc2cnn(CCOc3ccc(CO)nc3)c12.
What is the InChIKey of 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VLIXPJKHWHLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c14-13-17-10-6-16-19(11(10)12(21)18-13)3-4-22-9-2-1-8(7-20)15-5-9/h1-2,5-6,20H,3-4,7H2,(H,17,18,21).
What are the key properties of 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 321.72 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).