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20481-15-6 molecular structure
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ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ChemBase ID: 88475
Molecular Formular: C11H12ClN3O2
Molecular Mass: 253.68488
Monoisotopic Mass: 253.06180432
SMILES and InChIs

SMILES:
n1c(c2c(ncc(c2Cl)C(=O)OCC)n1C)C
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)c(C)nn2C
InChI:
InChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
InChIKey:
QJXXEUYFFZWYCX-UHFFFAOYSA-N

Cite this record

CBID:88475 http://www.chembase.cn/molecule-88475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
IUPAC Traditional name
ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
Synonyms
ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CAS Number
20481-15-6
MDL Number
MFCD00067954
PubChem SID
162075423
PubChem CID
2736380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6653517  LogD (pH = 7.4) 1.6654717 
Log P 1.6654731  Molar Refractivity 75.255 cm3
Polarizability 24.833199 Å3 Polar Surface Area 57.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.711 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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