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1193244-87-9 molecular structure
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methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate

ChemBase ID: 289043
Molecular Formular: C6H7IN2O2
Molecular Mass: 266.03645
Monoisotopic Mass: 265.95522547
SMILES and InChIs

SMILES:
O=C(c1nn(C)c(I)c1)OC
Canonical SMILES:
COC(=O)c1nn(c(c1)I)C
InChI:
InChI=1S/C6H7IN2O2/c1-9-5(7)3-4(8-9)6(10)11-2/h3H,1-2H3
InChIKey:
HYDPNCNQIISDFL-UHFFFAOYSA-N

Cite this record

CBID:289043 http://www.chembase.cn/molecule-289043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 5-iodo-1-methylpyrazole-3-carboxylate
Synonyms
Methyl 5-iodo-1-methyl-1H-pyrazole-3-carboxylate
CAS Number
1193244-87-9
MDL Number
MFCD16660450
PubChem SID
180674574
PubChem CID
46835547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215975 Please log in.
Data Source Data ID
PubChem 46835547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3592858  LogD (pH = 7.4) 1.359286 
Log P 1.359286  Molar Refractivity 58.2761 cm3
Polarizability 18.875458 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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