(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate

C14H20N4O3 — CID 91662456

IUPAC(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)n1ncc2c(=O)n(COC(=O)C(C)(C)C)cnc21
InChIInChI=1S/C14H20N4O3/c1-9(2)18-11-10(6-16-18)12(19)17(7-15-11)8-21-13(20)14(3,4)5/h6-7,9H,8H2,1-5H3
InChIKeyXFRPAXZMNNUEQV-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.72
Rot. Bonds3

About (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate

(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate (PubChem CID 91662456) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
PubChem CID91662456
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)n1ncc2c(=O)n(COC(=O)C(C)(C)C)cnc21
InChIInChI=1S/C14H20N4O3/c1-9(2)18-11-10(6-16-18)12(19)17(7-15-11)8-21-13(20)14(3,4)5/h6-7,9H,8H2,1-5H3
InChIKeyXFRPAXZMNNUEQV-UHFFFAOYSA-N
XLogP1.72
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate (CID 91662456) is (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate is CC(C)n1ncc2c(=O)n(COC(=O)C(C)(C)C)cnc21.
What is the InChIKey of (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is XFRPAXZMNNUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9(2)18-11-10(6-16-18)12(19)17(7-15-11)8-21-13(20)14(3,4)5/h6-7,9H,8H2,1-5H3.
What are the key properties of (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 292.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91662456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).