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51108-53-3 molecular structure
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1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole

ChemBase ID: 124570
Molecular Formular: C12H13BrN2
Molecular Mass: 265.14902
Monoisotopic Mass: 264.02621043
SMILES and InChIs

SMILES:
n1(nc(c(c1C)Br)C)Cc1ccccc1
Canonical SMILES:
Cc1nn(c(c1Br)C)Cc1ccccc1
InChI:
InChI=1S/C12H13BrN2/c1-9-12(13)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey:
ROPFJPYTHVCUJW-UHFFFAOYSA-N

Cite this record

CBID:124570 http://www.chembase.cn/molecule-124570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
1-benzyl-4-bromo-3,5-dimethylpyrazole
Synonyms
1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole
CAS Number
51108-53-3
MDL Number
MFCD00839492
PubChem SID
162218923
PubChem CID
12203513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12203513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.224549  LogD (pH = 7.4) 3.225254 
Log P 3.225263  Molar Refractivity 76.938 cm3
Polarizability 24.751291 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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