Geometry & MOs

Info

ID:	140212
PubChem CID:	52663022
Reduced:	FSO3N4C23H25 (1)
Stoich.:	ABC3D4E23F25 (1)
Weight, g/mol:	402.206719
ΔH_f, kcal/mol:	-99.58
Dipole, Da:	8.95
IP(EA), eV:	-8.57(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)NC3=CC(=C(C=C3)N4C(=CC(=N4)C)C)F

DOS

IR

Vibrations