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60061-60-1 molecular structure
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4-bromo-5-(propan-2-yl)-1H-pyrazole

ChemBase ID: 59263
Molecular Formular: C6H9BrN2
Molecular Mass: 189.05306
Monoisotopic Mass: 187.9949103
SMILES and InChIs

SMILES:
c1(c(cn[nH]1)Br)C(C)C
Canonical SMILES:
CC(c1[nH]ncc1Br)C
InChI:
InChI=1S/C6H9BrN2/c1-4(2)6-5(7)3-8-9-6/h3-4H,1-2H3,(H,8,9)
InChIKey:
LYGXWTVFFARCIJ-UHFFFAOYSA-N

Cite this record

CBID:59263 http://www.chembase.cn/molecule-59263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-5-(propan-2-yl)-1H-pyrazole
IUPAC Traditional name
4-bromo-3-isopropyl-2H-pyrazole
Synonyms
4-Bromo-5-isopropyl-1H-pyrazole
4-bromo-5-(propan-2-yl)-1H-pyrazole
CAS Number
60061-60-1
MDL Number
MFCD14657923
MFCD16249535
PubChem SID
162064026
PubChem CID
21724012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21724012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.393537  H Acceptors
H Donor LogD (pH = 5.5) 2.1331506 
LogD (pH = 7.4) 2.133236  Log P 2.133239 
Molar Refractivity 41.5135 cm3 Polarizability 15.460615 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.525 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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