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34091-51-5 molecular structure
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5-iodo-1-methyl-1H-pyrazole

ChemBase ID: 68733
Molecular Formular: C4H5IN2
Molecular Mass: 208.00037
Monoisotopic Mass: 207.94974617
SMILES and InChIs

SMILES:
n1(nccc1I)C
Canonical SMILES:
Cn1nccc1I
InChI:
InChI=1S/C4H5IN2/c1-7-4(5)2-3-6-7/h2-3H,1H3
InChIKey:
RJYWUQWCLZYCTI-UHFFFAOYSA-N

Cite this record

CBID:68733 http://www.chembase.cn/molecule-68733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-1-methyl-1H-pyrazole
IUPAC Traditional name
5-iodo-1-methylpyrazole
Synonyms
5-Iodo-1-methyl-1H-pyrazole
CAS Number
34091-51-5
MDL Number
MFCD11109327
PubChem SID
162034463
PubChem CID
13334065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3166469  LogD (pH = 7.4) 1.3167028 
Log P 1.3167036  Molar Refractivity 46.6228 cm3
Polarizability 14.315013 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
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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