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6647-98-9 molecular structure
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4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 24867
Molecular Formular: C5H5IN2O2
Molecular Mass: 252.00987
Monoisotopic Mass: 251.93957541
SMILES and InChIs

SMILES:
c1(c(cn(n1)C)I)C(=O)O
Canonical SMILES:
Cn1cc(c(n1)C(=O)O)I
InChI:
InChI=1S/C5H5IN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKey:
UQPXGRAYQOWZOD-UHFFFAOYSA-N

Cite this record

CBID:24867 http://www.chembase.cn/molecule-24867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-iodo-1-methylpyrazole-3-carboxylic acid
Synonyms
4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid
CAS Number
6647-98-9
MDL Number
MFCD00465278
PubChem SID
160988174
PubChem CID
619777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 619777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0744624  H Acceptors
H Donor LogD (pH = 5.5) -1.0210948 
LogD (pH = 7.4) -2.0916204  Log P 1.3734835 
Molar Refractivity 55.2081 cm3 Polarizability 16.83882 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.689 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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