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884507-56-6 molecular structure
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1-[(3-iodophenyl)methyl]-1H-pyrazole

ChemBase ID: 92829
Molecular Formular: C10H9IN2
Molecular Mass: 284.09633
Monoisotopic Mass: 283.9810463
SMILES and InChIs

SMILES:
n1(nccc1)Cc1cccc(c1)I
Canonical SMILES:
Ic1cccc(c1)Cn1cccn1
InChI:
InChI=1S/C10H9IN2/c11-10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2
InChIKey:
GWLQKUUXEMKUEW-UHFFFAOYSA-N

Cite this record

CBID:92829 http://www.chembase.cn/molecule-92829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-iodophenyl)methyl]-1H-pyrazole
IUPAC Traditional name
1-[(3-iodophenyl)methyl]pyrazole
Synonyms
1-(3-iodobenzyl)-1H-pyrazole
1-(3-Iodobenzyl)-1H-pyrazole 97%
CAS Number
884507-56-6
MDL Number
MFCD08435919
PubChem SID
162079527
PubChem CID
18525879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0544002  LogD (pH = 7.4) 3.0545218 
Log P 3.0545235  Molar Refractivity 72.9365 cm3
Polarizability 23.57708 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)
Melting Point
50.5-54.5°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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