Geometry & MOs

Info

ID:	306226
PubChem CID:	125003030
Reduced:	SN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	514.291946
ΔH_f, kcal/mol:	-61.1
Dipole, Da:	3.39
IP(EA), eV:	-9.73(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=C(NN=C1)[C@H]2CCCN(C2)C(=O)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations