Geometry & MOs

Info

ID:	321233
PubChem CID:	126665491
Reduced:	OF3N5H30C32 (1)
Stoich.:	AB3C5D30E32 (1)
Weight, g/mol:	551.214424
ΔH_f, kcal/mol:	-48.24
Dipole, Da:	4.78
IP(EA), eV:	-9.01(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[(3-anilinophenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)NCC5CC5

DOS

IR

Vibrations