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518357-37-4 molecular structure
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5-bromo-1H-pyrazole-3-carbaldehyde

ChemBase ID: 802305
Molecular Formular: C4H3BrN2O
Molecular Mass: 174.98342
Monoisotopic Mass: 173.94287473
SMILES and InChIs

SMILES:
[nH]1nc(cc1Br)C=O
Canonical SMILES:
Brc1cc(n[nH]1)C=O
InChI:
InChI=1S/C4H3BrN2O/c5-4-1-3(2-8)6-7-4/h1-2H,(H,6,7)
InChIKey:
ZUICLPHALGEKIW-UHFFFAOYSA-N

Cite this record

CBID:802305 http://www.chembase.cn/molecule-802305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-pyrazole-3-carbaldehyde
IUPAC Traditional name
5-bromo-1H-pyrazole-3-carbaldehyde
Synonyms
5-BROMO-1H-PYRAZOLE-3-CARBALDEHYDE
CAS Number
518357-37-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18759 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18759 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.121716  H Acceptors
H Donor LogD (pH = 5.5) 1.133481 
LogD (pH = 7.4) 1.1256194  Log P 1.1335834 
Molar Refractivity 33.349 cm3 Polarizability 12.1905155 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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