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MFCD08691398 molecular structure
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(2E)-3-{6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid

ChemBase ID: 280050
Molecular Formular: C11H10ClN3O2
Molecular Mass: 251.669
Monoisotopic Mass: 251.04615426
SMILES and InChIs

SMILES:
c12c(c(nn2C)C)cc(c(n1)Cl)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1cc2c(C)nn(c2nc1Cl)C
InChI:
InChI=1S/C11H10ClN3O2/c1-6-8-5-7(3-4-9(16)17)10(12)13-11(8)15(2)14-6/h3-5H,1-2H3,(H,16,17)/b4-3+
InChIKey:
OEDMRZLVACHJOH-ONEGZZNKSA-N

Cite this record

CBID:280050 http://www.chembase.cn/molecule-280050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-{6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid
IUPAC Traditional name
(2E)-3-{6-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid
Synonyms
3-(6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)acrylic acid
MDL Number
MFCD08691398
PubChem SID
180665581
PubChem CID
16228661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87087 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8134506  H Acceptors
H Donor LogD (pH = 5.5) -0.01086765 
LogD (pH = 7.4) -1.5725954  Log P 1.5824428 
Molar Refractivity 76.5443 cm3 Polarizability 24.460588 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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