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84547-83-1 molecular structure
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4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

ChemBase ID: 15219
Molecular Formular: C5H5ClN2O2
Molecular Mass: 160.5584
Monoisotopic Mass: 160.00395509
SMILES and InChIs

SMILES:
c1(n(ncc1Cl)C)C(=O)O
Canonical SMILES:
Cn1ncc(c1C(=O)O)Cl
InChI:
InChI=1S/C5H5ClN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
InChIKey:
SOCMTMNWGCJGLA-UHFFFAOYSA-N

Cite this record

CBID:15219 http://www.chembase.cn/molecule-15219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC Traditional name
4-chloro-2-methylpyrazole-3-carboxylic acid
Synonyms
4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid
4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
CAS Number
84547-83-1
MDL Number
MFCD00463989
PubChem SID
160978526
PubChem CID
670823

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.184086  H Acceptors
H Donor LogD (pH = 5.5) -1.7103676 
LogD (pH = 7.4) -2.865624  Log P 0.5827346 
Molar Refractivity 46.8999 cm3 Polarizability 13.356209 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.389 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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