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916423-56-8 molecular structure
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3-(4-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

ChemBase ID: 61520
Molecular Formular: C12H12BrN3
Molecular Mass: 278.14778
Monoisotopic Mass: 277.0214594
SMILES and InChIs

SMILES:
C1CNCc2c1n[nH]c2c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1[nH]nc2c1CNCC2
InChI:
InChI=1S/C12H12BrN3/c13-9-3-1-8(2-4-9)12-10-7-14-6-5-11(10)15-16-12/h1-4,14H,5-7H2,(H,15,16)
InChIKey:
YVWBWCMTUJBDNF-UHFFFAOYSA-N

Cite this record

CBID:61520 http://www.chembase.cn/molecule-61520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
IUPAC Traditional name
3-(4-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
Synonyms
3-(4-Bromophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CAS Number
916423-56-8
MDL Number
MFCD09258798
PubChem SID
162027261
PubChem CID
22293621

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 22293621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.774064  H Acceptors
H Donor LogD (pH = 5.5) -0.7848833 
LogD (pH = 7.4) 0.7042332  Log P 2.2414696 
Molar Refractivity 68.3617 cm3 Polarizability 26.989973 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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