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916423-50-2 molecular structure
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3-(3-fluorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

ChemBase ID: 61515
Molecular Formular: C12H12FN3
Molecular Mass: 217.2421832
Monoisotopic Mass: 217.10152562
SMILES and InChIs

SMILES:
C1CNCc2c1n[nH]c2c1cccc(c1)F
Canonical SMILES:
Fc1cccc(c1)c1[nH]nc2c1CNCC2
InChI:
InChI=1S/C12H12FN3/c13-9-3-1-2-8(6-9)12-10-7-14-5-4-11(10)15-16-12/h1-3,6,14H,4-5,7H2,(H,15,16)
InChIKey:
UQWCTORHRVKVAN-UHFFFAOYSA-N

Cite this record

CBID:61515 http://www.chembase.cn/molecule-61515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
IUPAC Traditional name
3-(3-fluorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
Synonyms
3-(3-Fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CAS Number
916423-50-2
MDL Number
MFCD09258792
PubChem SID
162027256
PubChem CID
44383839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44383839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.724319  H Acceptors
H Donor LogD (pH = 5.5) -1.4099445 
LogD (pH = 7.4) 0.08056801  Log P 1.615419 
Molar Refractivity 60.9553 cm3 Polarizability 23.963911 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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