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879072-54-5 molecular structure
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3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

ChemBase ID: 29710
Molecular Formular: C13H12F3N3
Molecular Mass: 267.2496896
Monoisotopic Mass: 267.09833206
SMILES and InChIs

SMILES:
C1CNCc2c1[nH]nc2c1ccc(cc1)C(F)(F)F
Canonical SMILES:
FC(c1ccc(cc1)c1n[nH]c2c1CNCC2)(F)F
InChI:
InChI=1S/C13H12F3N3/c14-13(15,16)9-3-1-8(2-4-9)12-10-7-17-6-5-11(10)18-19-12/h1-4,17H,5-7H2,(H,18,19)
InChIKey:
PWKJCZGKAWNKDZ-UHFFFAOYSA-N

Cite this record

CBID:29710 http://www.chembase.cn/molecule-29710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
IUPAC Traditional name
3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
Synonyms
3-[4-(Trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CAS Number
879072-54-5
MDL Number
MFCD07403548
PubChem SID
160993017
PubChem CID
6501613

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 6501613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.392328  H Acceptors
H Donor LogD (pH = 5.5) -0.61270195 
LogD (pH = 7.4) 0.76157945  Log P 2.477891 
Molar Refractivity 67.0288 cm3 Polarizability 25.297098 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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