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MFCD08444371 molecular structure
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6-(2,5-dimethylfuran-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChemBase ID: 252519
Molecular Formular: C16H17N3O3
Molecular Mass: 299.32448
Monoisotopic Mass: 299.12699142
SMILES and InChIs

SMILES:
c12c(c(cc(c3c(oc(c3)C)C)n2)C(=O)O)cnn1C(C)C
Canonical SMILES:
Cc1oc(c(c1)c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C)C
InChI:
InChI=1S/C16H17N3O3/c1-8(2)19-15-13(7-17-19)12(16(20)21)6-14(18-15)11-5-9(3)22-10(11)4/h5-8H,1-4H3,(H,20,21)
InChIKey:
RRQFGCODIWNTQW-UHFFFAOYSA-N

Cite this record

CBID:252519 http://www.chembase.cn/molecule-252519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,5-dimethylfuran-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
IUPAC Traditional name
6-(2,5-dimethylfuran-3-yl)-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Synonyms
6-(2,5-dimethyl-3-furyl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
MDL Number
MFCD08444371
PubChem SID
164308429
PubChem CID
16227263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25433 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5135565  H Acceptors
H Donor LogD (pH = 5.5) 0.5937063 
LogD (pH = 7.4) -0.7983726  Log P 2.573183 
Molar Refractivity 93.0854 cm3 Polarizability 32.211952 Å3
Polar Surface Area 81.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.725 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

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