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129768-28-1 molecular structure
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3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

ChemBase ID: 19266
Molecular Formular: C5H3F3N2O2
Molecular Mass: 180.0847296
Monoisotopic Mass: 180.01466201
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1n[nH]c(c1)C(F)(F)F
InChI:
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKey:
CIVNBJPTGRMGRS-UHFFFAOYSA-N

Cite this record

CBID:19266 http://www.chembase.cn/molecule-19266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
5-(trifluoromethyl)-2H-pyrazole-3-carboxylic acid
5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Synonyms
3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
5-(Trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CAS Number
129768-28-1
129768-28-1
MDL Number
MFCD03074352
MFCD03094951
PubChem SID
160982573
PubChem CID
4193848

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4762578  H Acceptors
H Donor LogD (pH = 5.5) -0.895733 
LogD (pH = 7.4) -2.261596  Log P 1.1187127 
Molar Refractivity 32.4808 cm3 Polarizability 11.269577 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)
Melting Point
171 - 173 °C expand Show data source
Hydrophobicity(logP)
1.664 expand Show data source
Storage Condition
Store under N2 at 4°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
>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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