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3-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

ChemBase ID: 470434
Molecular Formular: C17H17F3N4O2
Molecular Mass: 366.3376896
Monoisotopic Mass: 366.13036046
SMILES and InChIs

SMILES:
c1([nH]nc(c1)C)C(=O)NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1
Canonical SMILES:
O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1[nH]nc(c1)C
InChI:
InChI=1S/C17H17F3N4O2/c1-10-6-14(23-22-10)16(26)21-12-7-15(25)24(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H,21,26)(H,22,23)
InChIKey:
AXYHDOHQILPKHU-UHFFFAOYSA-N

Cite this record

CBID:470434 http://www.chembase.cn/molecule-470434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
5-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
Synonyms
3-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.87173  H Acceptors
H Donor LogD (pH = 5.5) 1.2488991 
LogD (pH = 7.4) 1.2476572  Log P 1.2490867 
Molar Refractivity 88.8766 cm3 Polarizability 32.24312 Å3
Polar Surface Area 78.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.39  LOG S -2.2 
Polar Surface Area 78.09 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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