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1177354-50-5 molecular structure
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2-(4-bromo-1H-pyrazol-1-yl)acetamide

ChemBase ID: 124566
Molecular Formular: C5H6BrN3O
Molecular Mass: 204.02464
Monoisotopic Mass: 202.96942383
SMILES and InChIs

SMILES:
n1(ncc(c1)Br)CC(=O)N
Canonical SMILES:
NC(=O)Cn1cc(cn1)Br
InChI:
InChI=1S/C5H6BrN3O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3H2,(H2,7,10)
InChIKey:
QOTHDPSGRAJMJH-UHFFFAOYSA-N

Cite this record

CBID:124566 http://www.chembase.cn/molecule-124566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromo-1H-pyrazol-1-yl)acetamide
IUPAC Traditional name
2-(4-bromopyrazol-1-yl)acetamide
Synonyms
2-(4-bromo-1H-pyrazol-1-yl)acetamide
CAS Number
1177354-50-5
MDL Number
MFCD12030834
PubChem SID
162218919
PubChem CID
44141774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44141774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.128303  H Acceptors
H Donor LogD (pH = 5.5) -0.15912017 
LogD (pH = 7.4) -0.15910098  Log P -0.1591008 
Molar Refractivity 50.491 cm3 Polarizability 15.112828 Å3
Polar Surface Area 60.91 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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