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1177349-02-8 molecular structure
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3-(4-bromo-1H-pyrazol-1-yl)propanamide

ChemBase ID: 57815
Molecular Formular: C6H8BrN3O
Molecular Mass: 218.05122
Monoisotopic Mass: 216.98507389
SMILES and InChIs

SMILES:
n1(cc(cn1)Br)CCC(=O)N
Canonical SMILES:
NC(=O)CCn1cc(cn1)Br
InChI:
InChI=1S/C6H8BrN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
InChIKey:
FOMDURNFVFITBG-UHFFFAOYSA-N

Cite this record

CBID:57815 http://www.chembase.cn/molecule-57815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromo-1H-pyrazol-1-yl)propanamide
IUPAC Traditional name
3-(4-bromopyrazol-1-yl)propanamide
Synonyms
3-(4-Bromo-1H-pyrazol-1-yl)propanamide
CAS Number
1177349-02-8
MDL Number
MFCD12030835
PubChem SID
162062578
PubChem CID
45791238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.652503  H Acceptors
H Donor LogD (pH = 5.5) 0.077888675 
LogD (pH = 7.4) 0.07791166  Log P 0.07791193 
Molar Refractivity 55.1904 cm3 Polarizability 16.897882 Å3
Polar Surface Area 60.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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