Geometry & MOs

Info

ID:	326674
PubChem CID:	126687981
Reduced:	F3O3N5H24C30 (1)
Stoich.:	A3B3C5D24E30 (1)
Weight, g/mol:	612.09839
ΔH_f, kcal/mol:	-90.62
Dipole, Da:	3.3
IP(EA), eV:	-8.9(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(3-bromo-4-butoxyphenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1CC1CNC(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)C5=C6C(=CC=C5)OCO6

DOS

IR

Vibrations