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142818-02-8 molecular structure
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1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 40143
Molecular Formular: C9H11F3N2O2
Molecular Mass: 236.1910496
Monoisotopic Mass: 236.07726226
SMILES and InChIs

SMILES:
n1(ncc(c1C(F)(F)F)C(=O)O)C(C)(C)C
Canonical SMILES:
OC(=O)c1cnn(c1C(F)(F)F)C(C)(C)C
InChI:
InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
InChIKey:
LBPZUNLSYYEDFB-UHFFFAOYSA-N

Cite this record

CBID:40143 http://www.chembase.cn/molecule-40143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Synonyms
1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CAS Number
142818-02-8
MDL Number
MFCD04124379
PubChem SID
162044906
PubChem CID
1482039

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2990313  H Acceptors
H Donor LogD (pH = 5.5) -0.27548584 
LogD (pH = 7.4) -1.516296  Log P 1.910498 
Molar Refractivity 61.8744 cm3 Polarizability 18.208021 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
110 - 112°C expand Show data source
115 - 117 °C expand Show data source
115-117°C expand Show data source
Hydrophobicity(logP)
1.678 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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