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92525-10-5 molecular structure
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3-iodo-1-methyl-1H-pyrazole

ChemBase ID: 92620
Molecular Formular: C4H5IN2
Molecular Mass: 208.00037
Monoisotopic Mass: 207.94974617
SMILES and InChIs

SMILES:
n1c(ccn1C)I
Canonical SMILES:
Cn1ccc(n1)I
InChI:
InChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKey:
SITJXRWLFQGWCB-UHFFFAOYSA-N

Cite this record

CBID:92620 http://www.chembase.cn/molecule-92620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-1-methyl-1H-pyrazole
IUPAC Traditional name
3-iodo-1-methylpyrazole
Synonyms
3-iodo-1-methyl-1H-pyrazole
3-Iodo-1-methyl-1H-pyrazole 97%
CAS Number
92525-10-5
MDL Number
MFCD08435890
PubChem SID
162079318
PubChem CID
13334057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13334057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3626329  LogD (pH = 7.4) 1.3626379 
Log P 1.362638  Molar Refractivity 48.032 cm3
Polarizability 14.332616 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.473 expand Show data source
Storage Warning
Irritant 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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