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MFCD21364399 molecular structure
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1-(difluoromethyl)-4-iodo-5-methyl-1H-pyrazole

ChemBase ID: 72206
Molecular Formular: C5H5F2IN2
Molecular Mass: 258.0078764
Monoisotopic Mass: 257.94655261
SMILES and InChIs

SMILES:
n1(c(c(cn1)I)C)C(F)F
Canonical SMILES:
FC(n1ncc(c1C)I)F
InChI:
InChI=1S/C5H5F2IN2/c1-3-4(8)2-9-10(3)5(6)7/h2,5H,1H3
InChIKey:
PMHORGQIWZDIFV-UHFFFAOYSA-N

Cite this record

CBID:72206 http://www.chembase.cn/molecule-72206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethyl)-4-iodo-5-methyl-1H-pyrazole
IUPAC Traditional name
1-(difluoromethyl)-4-iodo-5-methylpyrazole
Synonyms
1-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole
MDL Number
MFCD21364399
PubChem SID
162104054
PubChem CID
60136655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 60136655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4563484  LogD (pH = 7.4) 2.4563696 
Log P 2.4563699  Molar Refractivity 53.4825 cm3
Polarizability 15.975165 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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