UAF

N-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide

Created:2022-08-15
Last modified:  2022-09-28

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count39
Aromatic Bond Count15
2D diagram of UAF

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Chemical Component Summary

NameN-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
Systematic Name (OpenEye OEToolkits)~{N}-methyl-~{N}-phenyl-2-[3-(trifluoromethyl)-1~{H}-cyclopenta[c]pyrazol-2-yl]ethanethioamide
FormulaC16 H14 F3 N3 S
Molecular Weight337.363
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(C)c1ccccc1
SMILESCACTVS3.385CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
SMILESOpenEye OEToolkits2.0.7CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F
Canonical SMILESCACTVS3.385 CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F
InChIInChI1.06 InChI=1S/C16H14F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-9,20H,10H2,1H3
InChIKeyInChI1.06 HKIQFXYWIJQJAT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 165111575