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128455-63-0 molecular structure
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5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 40737
Molecular Formular: C6H4ClF3N2O2
Molecular Mass: 228.5563696
Monoisotopic Mass: 227.99133972
SMILES and InChIs

SMILES:
c1(c(c(n(n1)C)Cl)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1c(Cl)n(nc1C(F)(F)F)C
InChI:
InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKey:
IKGVBNQPAJOSFP-UHFFFAOYSA-N

Cite this record

CBID:40737 http://www.chembase.cn/molecule-40737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Synonyms
4-Carboxy-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CAS Number
128455-63-0
MDL Number
MFCD00215443
PubChem SID
162045500
PubChem CID
2773806

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1817412  H Acceptors
H Donor LogD (pH = 5.5) -0.653032 
LogD (pH = 7.4) -1.8071655  Log P 1.6414429 
Molar Refractivity 52.6252 cm3 Polarizability 15.000545 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)
Melting Point
200 - 202 °C expand Show data source
200-202°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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