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83467-29-2 molecular structure
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4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole

ChemBase ID: 91398
Molecular Formular: C7H11IN2
Molecular Mass: 250.08011
Monoisotopic Mass: 249.99669636
SMILES and InChIs

SMILES:
[nH]1c(c(CCI)c(n1)C)C
Canonical SMILES:
ICCc1c(C)n[nH]c1C
InChI:
InChI=1S/C7H11IN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKey:
HZTPPWBWEQKLTG-UHFFFAOYSA-N

Cite this record

CBID:91398 http://www.chembase.cn/molecule-91398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
4-(2-iodoethyl)-3,5-dimethyl-1H-pyrazole
Synonyms
3,5-Dimethyl-4-(2-iodoethyl)-1H-pyrazole
CAS Number
83467-29-2
MDL Number
MFCD00459754
PubChem SID
162078097
PubChem CID
5116918

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5116918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.32278  H Acceptors
H Donor LogD (pH = 5.5) 2.0963378 
LogD (pH = 7.4) 2.0999908  Log P 2.1000376 
Molar Refractivity 52.3407 cm3 Polarizability 19.326283 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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