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853784-21-1 molecular structure
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3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine

ChemBase ID: 288463
Molecular Formular: C7H8F3N3
Molecular Mass: 191.1537296
Monoisotopic Mass: 191.06703193
SMILES and InChIs

SMILES:
FC(F)(F)c1n[nH]c2c1CCNC2
Canonical SMILES:
FC(c1n[nH]c2c1CCNC2)(F)F
InChI:
InChI=1S/C7H8F3N3/c8-7(9,10)6-4-1-2-11-3-5(4)12-13-6/h11H,1-3H2,(H,12,13)
InChIKey:
USWUQQKHXVZMAO-UHFFFAOYSA-N

Cite this record

CBID:288463 http://www.chembase.cn/molecule-288463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
IUPAC Traditional name
3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
Synonyms
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine
CAS Number
853784-21-1
PubChem SID
180673994
PubChem CID
45480287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD206175 Please log in.
Data Source Data ID
PubChem 45480287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.296462  H Acceptors
H Donor LogD (pH = 5.5) -1.4952229 
LogD (pH = 7.4) 0.2369567  Log P 1.0593671 
Molar Refractivity 41.7822 cm3 Polarizability 14.70556 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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