Geometry & MOs

Info

ID:	327384
PubChem CID:	126689762
Reduced:	F3O3N5C35H38 (1)
Stoich.:	A3B3C5D35E38 (1)
Weight, g/mol:	476.14601
ΔH_f, kcal/mol:	-188.01
Dipole, Da:	4.4
IP(EA), eV:	-9.08(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyanophenyl)-N-[3-[hydroxy-(2-methylphenyl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CNC(=O)OC(C)(C)C)C(F)(F)F)NCC5CC5

DOS

IR

Vibrations