Geometry & MOs

Info

ID:	228821
PubChem CID:	87565874
Reduced:	SF3N3O7C22H30 (1)
Stoich.:	AB3C3D7E22F30 (1)
Weight, g/mol:	423.182792
ΔH_f, kcal/mol:	-445.26
Dipole, Da:	6.46
IP(EA), eV:	-9.3(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[(Z)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-5-(2-ethoxy-2-oxoethyl)pyrazole-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)CC1=CC(=NN1C(=O)OC(C)(C)C)/C=C\2/CNCCC2SC(=O)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations