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1179904-89-2 molecular structure
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2-(4-bromo-1H-pyrazol-1-yl)-N-methylacetamide

ChemBase ID: 308933
Molecular Formular: C6H8BrN3O
Molecular Mass: 218.05122
Monoisotopic Mass: 216.98507389
SMILES and InChIs

SMILES:
n1(ncc(c1)Br)CC(=O)NC
Canonical SMILES:
CNC(=O)Cn1cc(cn1)Br
InChI:
InChI=1S/C6H8BrN3O/c1-8-6(11)4-10-3-5(7)2-9-10/h2-3H,4H2,1H3,(H,8,11)
InChIKey:
TWHACBMAWLNUBF-UHFFFAOYSA-N

Cite this record

CBID:308933 http://www.chembase.cn/molecule-308933.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)-N-methylacetamide
IUPAC Traditional name
2-(4-bromopyrazol-1-yl)-N-methylacetamide
Synonyms
2-(4-bromo-1H-pyrazol-1-yl)-N-methylacetamide
CAS Number
1179904-89-2
MDL Number
MFCD12819524

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4035112 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.0645559  LogD (pH = 7.4) 0.06457489 
Log P 0.06457526  Molar Refractivity 55.3877 cm3
Polarizability 16.897516 Å3 Polar Surface Area 46.92 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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