Home > Compound List > Compound details
119083-00-0 molecular structure
click picture or here to close

1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 258231
Molecular Formular: C6H5F3N2O2
Molecular Mass: 194.1113096
Monoisotopic Mass: 194.03031207
SMILES and InChIs

SMILES:
c1(c(cnn1C)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1cnn(c1C(F)(F)F)C
InChI:
InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)
InChIKey:
VAKOSNKAXYJZRG-UHFFFAOYSA-N

Cite this record

CBID:258231 http://www.chembase.cn/molecule-258231.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Synonyms
1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CAS Number
119083-00-0
MDL Number
MFCD04110182
PubChem SID
164314141
PubChem CID
2807771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-40975 external link Add to cart Please log in.
Data Source Data ID
PubChem 2807771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3008726  H Acceptors
H Donor LogD (pH = 5.5) -1.328185 
LogD (pH = 7.4) -2.569975  Log P 0.8565384 
Molar Refractivity 48.0688 cm3 Polarizability 12.932285 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
200 - 202°C expand Show data source
Hydrophobicity(logP)
0.562 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle