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910037-16-0 molecular structure
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2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

ChemBase ID: 101441
Molecular Formular: C12H9F3N2O2
Molecular Mass: 270.2072696
Monoisotopic Mass: 270.0616122
SMILES and InChIs

SMILES:
c1(nn(c(c1)c1c(C(=O)O)cccc1)C)C(F)(F)F
Canonical SMILES:
Cn1nc(cc1c1ccccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C12H9F3N2O2/c1-17-9(6-10(16-17)12(13,14)15)7-4-2-3-5-8(7)11(18)19/h2-6H,1H3,(H,18,19)
InChIKey:
ADEAPHCAMGDLFU-UHFFFAOYSA-N

Cite this record

CBID:101441 http://www.chembase.cn/molecule-101441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid
IUPAC Traditional name
2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
Synonyms
2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid
CAS Number
910037-16-0
MDL Number
MFCD09879926
PubChem SID
162088577
PubChem CID
24229655

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 24229655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4801033  H Acceptors
H Donor LogD (pH = 5.5) 0.8787267 
LogD (pH = 7.4) -0.49164602  Log P 2.889614 
Molar Refractivity 72.833 cm3 Polarizability 23.314795 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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