KUI

ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Created:2022-02-15
Last modified:  2023-05-03

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count39
Aromatic Bond Count11
2D diagram of KUI

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Chemical Component Summary

Nameethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl 7-oxidanylidene-5-[4-(trifluoromethyl)phenyl]-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carboxylate
FormulaC16 H12 F3 N3 O3
Molecular Weight351.28
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c2N1)C(=O)OCC
SMILESCACTVS3.385CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F
Canonical SMILESCACTVS3.385 CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F
InChIInChI1.03 InChI=1S/C16H12F3N3O3/c1-2-25-15(24)11-8-20-22-13(23)7-12(21-14(11)22)9-3-5-10(6-4-9)16(17,18)19/h3-8,21H,2H2,1H3
InChIKeyInChI1.03 TWBQZWQWRZJYPA-UHFFFAOYSA-N