methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate

C15H14N4O4 — CID 151234702

IUPACmethyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2ncc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C15H14N4O4/c1-22-15(21)10-2-4-11(5-3-10)23-7-6-19-13-12(8-18-19)16-9-17-14(13)20/h2-5,8-9H,6-7H2,1H3,(H,16,17,20)
InChIKeyNPAJFPJWRCBLIH-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate

methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate (PubChem CID 151234702) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate
PubChem CID151234702
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Namemethyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2ncc3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C15H14N4O4/c1-22-15(21)10-2-4-11(5-3-10)23-7-6-19-13-12(8-18-19)16-9-17-14(13)20/h2-5,8-9H,6-7H2,1H3,(H,16,17,20)
InChIKeyNPAJFPJWRCBLIH-UHFFFAOYSA-N
XLogP0.99
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate (CID 151234702) is methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCn2ncc3nc[nH]c(=O)c32)cc1.
What is the InChIKey of methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate?
The InChIKey is NPAJFPJWRCBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-22-15(21)10-2-4-11(5-3-10)23-7-6-19-13-12(8-18-19)16-9-17-14(13)20/h2-5,8-9H,6-7H2,1H3,(H,16,17,20).
What are the key properties of methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate?
methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate has a molecular weight of 314.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate is sourced from PubChem (CID 151234702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).