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N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 340563
Molecular Formular: C15H16F3N3O2
Molecular Mass: 327.3016496
Monoisotopic Mass: 327.11946143
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1c(C)cccc1)CCO
Canonical SMILES:
OCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccccc1C
InChI:
InChI=1S/C15H16F3N3O2/c1-10-4-2-3-5-11(10)9-21(6-7-22)14(23)12-8-13(20-19-12)15(16,17)18/h2-5,8,22H,6-7,9H2,1H3,(H,19,20)
InChIKey:
WZQKGZDTOPZNKL-UHFFFAOYSA-N

Cite this record

CBID:340563 http://www.chembase.cn/molecule-340563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
Synonyms
N-(2-hydroxyethyl)-N-(2-methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.332205  H Acceptors
H Donor LogD (pH = 5.5) 2.3062913 
LogD (pH = 7.4) 2.2601418  Log P 2.3069146 
Molar Refractivity 80.0425 cm3 Polarizability 28.688862 Å3
Polar Surface Area 69.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.54  LOG S -2.9 
Polar Surface Area 69.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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