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MFCD09040629 molecular structure
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1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChemBase ID: 280067
Molecular Formular: C10H15N3O2
Molecular Mass: 209.245
Monoisotopic Mass: 209.11642674
SMILES and InChIs

SMILES:
c12c(c(nn1C)C)C(C(=O)O)CC(N2)C
Canonical SMILES:
CC1CC(C(=O)O)c2c(N1)n(C)nc2C
InChI:
InChI=1S/C10H15N3O2/c1-5-4-7(10(14)15)8-6(2)12-13(3)9(8)11-5/h5,7,11H,4H2,1-3H3,(H,14,15)
InChIKey:
HGWAAILYWXGODY-UHFFFAOYSA-N

Cite this record

CBID:280067 http://www.chembase.cn/molecule-280067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
IUPAC Traditional name
1,3,6-trimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Synonyms
1,3,6-trimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
MDL Number
MFCD09040629
PubChem SID
180665598
PubChem CID
16228694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87105 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7521517  H Acceptors
H Donor LogD (pH = 5.5) -1.221448 
LogD (pH = 7.4) -2.885463  Log P -0.4019758 
Molar Refractivity 67.5693 cm3 Polarizability 20.836975 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.238 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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