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618070-64-7 molecular structure
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1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

ChemBase ID: 280105
Molecular Formular: C12H9F3N2O3
Molecular Mass: 286.2066696
Monoisotopic Mass: 286.05652682
SMILES and InChIs

SMILES:
c1(n(ncc1C(=O)O)c1c(OC)cccc1)C(F)(F)F
Canonical SMILES:
COc1ccccc1n1ncc(c1C(F)(F)F)C(=O)O
InChI:
InChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKey:
KPUUIGGXHBRGDJ-UHFFFAOYSA-N

Cite this record

CBID:280105 http://www.chembase.cn/molecule-280105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Synonyms
1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CAS Number
618070-64-7
MDL Number
MFCD03934810
PubChem SID
180665636
PubChem CID
3385030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87177 external link Add to cart Please log in.
Data Source Data ID
PubChem 3385030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2902155  H Acceptors
H Donor LogD (pH = 5.5) 0.16368988 
LogD (pH = 7.4) -1.0715469  Log P 2.3568256 
Molar Refractivity 63.9903 cm3 Polarizability 23.551895 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.392 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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