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1092683-57-2 molecular structure
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4-bromo-1H-pyrazole-5-carboxylic acid

ChemBase ID: 15151
Molecular Formular: C4H3BrN2O2
Molecular Mass: 190.98282
Monoisotopic Mass: 189.93778935
SMILES and InChIs

SMILES:
c1(c(cn[nH]1)Br)C(=O)O
Canonical SMILES:
OC(=O)c1c(Br)cn[nH]1
InChI:
InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKey:
QISOBCMNUJQOJU-UHFFFAOYSA-N

Cite this record

CBID:15151 http://www.chembase.cn/molecule-15151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-pyrazole-5-carboxylic acid
4-bromo-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-bromo-2H-pyrazole-3-carboxylic acid
4-bromo-1H-pyrazole-3-carboxylic acid
Synonyms
4-Bromo-2H-pyrazole-3-carboxylic acid
4-Bromo-3-carboxy-1H-pyrazole
4-Bromo-1H-pyrazole-3-carboxylic acid
4-Bromo-1H-pyrazole-5-carboxylic acid
CAS Number
1092683-57-2
13745-17-0
MDL Number
MFCD01459882
MFCD00463984
PubChem SID
160978458
PubChem CID
1242246

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0715702  H Acceptors
H Donor LogD (pH = 5.5) -1.307724 
LogD (pH = 7.4) -2.3758945  Log P 1.0896157 
Molar Refractivity 34.2524 cm3 Polarizability 12.752605 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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