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313735-62-5 molecular structure
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4-bromo-1-(propan-2-yl)-1H-pyrazole

ChemBase ID: 75823
Molecular Formular: C6H9BrN2
Molecular Mass: 189.05306
Monoisotopic Mass: 187.9949103
SMILES and InChIs

SMILES:
n1cc(cn1C(C)C)Br
Canonical SMILES:
CC(n1ncc(c1)Br)C
InChI:
InChI=1S/C6H9BrN2/c1-5(2)9-4-6(7)3-8-9/h3-5H,1-2H3
InChIKey:
HYWPFIXULAMLRZ-UHFFFAOYSA-N

Cite this record

CBID:75823 http://www.chembase.cn/molecule-75823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-(propan-2-yl)-1H-pyrazole
IUPAC Traditional name
4-bromo-1-isopropylpyrazole
Synonyms
4-Bromo-1-isopropyl-1H-pyrazole
CAS Number
313735-62-5
MDL Number
MFCD09801021
PubChem SID
162040741
PubChem CID
22329200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22329200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9432194  LogD (pH = 7.4) 1.9432412 
Log P 1.9432415  Molar Refractivity 51.7516 cm3
Polarizability 15.45851 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
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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