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551925-55-4 molecular structure
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1-(5-bromofuran-2-carbonyl)-1H-pyrazole

ChemBase ID: 311447
Molecular Formular: C8H5BrN2O2
Molecular Mass: 241.0415
Monoisotopic Mass: 239.95343941
SMILES and InChIs

SMILES:
C(=O)(c1oc(cc1)Br)n1nccc1
Canonical SMILES:
Brc1ccc(o1)C(=O)n1cccn1
InChI:
InChI=1S/C8H5BrN2O2/c9-7-3-2-6(13-7)8(12)11-5-1-4-10-11/h1-5H
InChIKey:
NDTSGHMRLJJXFS-UHFFFAOYSA-N

Cite this record

CBID:311447 http://www.chembase.cn/molecule-311447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromofuran-2-carbonyl)-1H-pyrazole
IUPAC Traditional name
1-(5-bromofuran-2-carbonyl)pyrazole
Synonyms
1-(5-bromo-2-furoyl)-1H-pyrazole
CAS Number
551925-55-4
MDL Number
MFCD01358020

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.98076797  LogD (pH = 7.4) 0.98076814 
Log P 0.98076814  Molar Refractivity 49.4819 cm3
Polarizability 18.58596 Å3 Polar Surface Area 48.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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