ethyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
Basic information
- CAS
656831-55-9- Standard SMILES
CCOC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O- InChIKey
QGCCCWOHGNWDSL-UHFFFAOYSA-N- Molecular formula
- C15H14N4O3
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 298.10659032
Names & identifiers
- Preferred name
- ethyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
- IUPAC
- ethyl 2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetate
- English name
- ethyl 2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
- Molecular formula
- C15H14N4O3
- Molecular weight
- 298.3
Names & synonyms
656831-55-9ethyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetateethyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetateMFCD03056066ethyl 2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetateethyl 2-(4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-5-yl)acetateethyl 2-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetateOprea1_024173MLS001181852CHEMBL1393864DTXSID201331606HMS2884H16
Show more names
5H-Pyrazolo[3,4-d]pyrimidine-5-acetic acid, 1,4-dihydro-4-oxo-1-phenyl-, ethyl ester
SBB024660STK351627AKOS000675941CCG-254075SMR000567611CS-0299152EN300-231280F0679-0097
Database identifiers
- CAS
656831-55-9- PubChem CID
- 736276
- DTXSID
DTXSID201331606- ChEMBL
CHEMBL1393864
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 76.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 462
Experimental & physicochemical properties
Solubility39.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 487.3 · 487.3±51.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- -1.52 · -1.52±0.20(Predicted)
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Compound notes
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