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MFCD22373662 molecular structure
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ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

ChemBase ID: 71051
Molecular Formular: C7H6ClF3N2O2
Molecular Mass: 242.5829496
Monoisotopic Mass: 242.00698978
SMILES and InChIs

SMILES:
c1(c(c(n[nH]1)C(=O)OCC)Cl)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1n[nH]c(c1Cl)C(F)(F)F
InChI:
InChI=1S/C7H6ClF3N2O2/c1-2-15-6(14)4-3(8)5(13-12-4)7(9,10)11/h2H2,1H3,(H,12,13)
InChIKey:
ZZAXJKKEFLFPKU-UHFFFAOYSA-N

Cite this record

CBID:71051 http://www.chembase.cn/molecule-71051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
Synonyms
Ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
MDL Number
MFCD22373662
PubChem SID
162036757
PubChem CID
57840640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57840640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2603593  H Acceptors
H Donor LogD (pH = 5.5) 2.2181675 
LogD (pH = 7.4) 1.8634237  Log P 2.2254593 
Molar Refractivity 46.8033 cm3 Polarizability 17.023148 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115 - 117 °C expand Show data source
115-117°C 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
>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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