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6647-93-4 molecular structure
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4-iodo-1H-pyrazole-5-carboxylic acid

ChemBase ID: 12557
Molecular Formular: C4H3IN2O2
Molecular Mass: 237.98329
Monoisotopic Mass: 237.92392535
SMILES and InChIs

SMILES:
c1(c(cn[nH]1)I)C(=O)O
Canonical SMILES:
OC(=O)c1c(I)cn[nH]1
InChI:
InChI=1S/C4H3IN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKey:
KFFNKBDXYFKEDO-UHFFFAOYSA-N

Cite this record

CBID:12557 http://www.chembase.cn/molecule-12557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-1H-pyrazole-5-carboxylic acid
4-iodo-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-iodo-1H-pyrazole-3-carboxylic acid
4-iodo-2H-pyrazole-3-carboxylic acid
Synonyms
4-Iodo-2H-pyrazole-3-carboxylic acid
4-iodo-1H-pyrazole-3-carboxylic acid
4-iodo-1H-pyrazole-5-carboxylic acid
CAS Number
6647-93-4
MDL Number
MFCD01459883
MFCD00465280
PubChem SID
160975864
PubChem CID
1205612

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4011202  H Acceptors
H Donor LogD (pH = 5.5) -1.303701 
LogD (pH = 7.4) -2.6160905  Log P 0.7839583 
Molar Refractivity 40.2416 cm3 Polarizability 15.145686 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.039 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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