Geometry & MOs

Info

ID:	447573
PubChem CID:	135283929
Reduced:	FSO3N4C24H25 (1)
Stoich.:	ABC3D4E24F25 (1)
Weight, g/mol:	319.150761
ΔH_f, kcal/mol:	-80.67
Dipole, Da:	7.45
IP(EA), eV:	-8.98(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate

Drug info:

PubChemData

Smile

C1CCN([C@@H](C1)C2=CC=CC=C2)[C@@H]3CCOC4=CC(=C(C=C34)F)S(=O)(=O)NC5=NC=CC=N5

DOS

IR

Vibrations