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1004017-87-1 molecular structure
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1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one

ChemBase ID: 311272
Molecular Formular: C8H11BrN2O
Molecular Mass: 231.08974
Monoisotopic Mass: 230.00547498
SMILES and InChIs

SMILES:
n1(nc(c(c1C)Br)C)CC(=O)C
Canonical SMILES:
CC(=O)Cn1nc(c(c1C)Br)C
InChI:
InChI=1S/C8H11BrN2O/c1-5(12)4-11-7(3)8(9)6(2)10-11/h4H2,1-3H3
InChIKey:
DJBKJULCIPAZCS-UHFFFAOYSA-N

Cite this record

CBID:311272 http://www.chembase.cn/molecule-311272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one
IUPAC Traditional name
1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-one
Synonyms
1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetone
CAS Number
1004017-87-1
MDL Number
MFCD03885074

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3077294  LogD (pH = 7.4) 1.3083904 
Log P 1.3083988  Molar Refractivity 61.9611 cm3
Polarizability 19.178143 Å3 Polar Surface Area 34.89 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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