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136944-79-1 molecular structure
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methyl 4-iodo-1H-pyrazole-3-carboxylate

ChemBase ID: 292625
Molecular Formular: C5H5IN2O2
Molecular Mass: 252.00987
Monoisotopic Mass: 251.93957541
SMILES and InChIs

SMILES:
COC(=O)c1n[nH]cc1I
Canonical SMILES:
COC(=O)c1n[nH]cc1I
InChI:
InChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKey:
ZRVNKQJWKJVSSF-UHFFFAOYSA-N

Cite this record

CBID:292625 http://www.chembase.cn/molecule-292625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-iodo-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 4-iodo-1H-pyrazole-3-carboxylate
Synonyms
Methyl 4-iodo-1H-pyrazole-3-carboxylate
CAS Number
136944-79-1
PubChem SID
180678156
PubChem CID
15126157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241500 Please log in.
Data Source Data ID
PubChem 15126157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.366599  H Acceptors
H Donor LogD (pH = 5.5) 1.3956429 
LogD (pH = 7.4) 1.3910714  Log P 1.3957015 
Molar Refractivity 44.7612 cm3 Polarizability 17.118643 Å3
Polar Surface Area 54.98 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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