(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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Related Compounds

[1-(2,2-dimethylpropanoyloxymethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 15115633
ethane;methane;(4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 158474747
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
1-methyl-5-[3-(methylamino)butyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 63277513
(5-hydroxy-6-methoxy-4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 11974824
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
1-methyl-5-pentylpyrazolo[5,4-d]pyrimidin-4-one
CID 163346905
N-[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 95778202
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 86915548

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).