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MFCD09040630 molecular structure
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6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChemBase ID: 280069
Molecular Formular: C12H17N3O2
Molecular Mass: 235.28228
Monoisotopic Mass: 235.1320768
SMILES and InChIs

SMILES:
c12c(C(CC(N2)C2CC2)C(=O)O)c(nn1C)C
Canonical SMILES:
OC(=O)C1CC(Nc2c1c(C)nn2C)C1CC1
InChI:
InChI=1S/C12H17N3O2/c1-6-10-8(12(16)17)5-9(7-3-4-7)13-11(10)15(2)14-6/h7-9,13H,3-5H2,1-2H3,(H,16,17)
InChIKey:
UMHMRUIOEBXUSF-UHFFFAOYSA-N

Cite this record

CBID:280069 http://www.chembase.cn/molecule-280069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
IUPAC Traditional name
6-cyclopropyl-1,3-dimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Synonyms
6-cyclopropyl-1,3-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
MDL Number
MFCD09040630
PubChem SID
180665600
PubChem CID
16228695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87134 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7647989  H Acceptors
H Donor LogD (pH = 5.5) -0.77302396 
LogD (pH = 7.4) -2.44544  Log P 0.03492799 
Molar Refractivity 74.7627 cm3 Polarizability 23.782183 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)
0.592 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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