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21314-17-0 molecular structure
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1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

ChemBase ID: 113660
Molecular Formular: C11H8N4O
Molecular Mass: 212.20742
Monoisotopic Mass: 212.0698109
SMILES and InChIs

SMILES:
c12c(cnn1c1ccccc1)c(=O)[nH]cn2
Canonical SMILES:
O=c1[nH]cnc2c1cnn2c1ccccc1
InChI:
InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey:
GDZQGHGCKKWNAC-UHFFFAOYSA-N

Cite this record

CBID:113660 http://www.chembase.cn/molecule-113660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
IUPAC Traditional name
1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Synonyms
1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
1-Phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number
21314-17-0
MDL Number
MFCD00449232
PubChem SID
162098917
PubChem CID
88867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.516784  H Acceptors
H Donor LogD (pH = 5.5) 0.8998142 
LogD (pH = 7.4) 0.8969233  Log P 0.8998513 
Molar Refractivity 60.5144 cm3 Polarizability 22.068792 Å3
Polar Surface Area 59.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.731 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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