Geometry & MOs

Info

ID:	321323
PubChem CID:	126665803
Reduced:	O2F4N4H22C29 (1)
Stoich.:	A2B4C4D22E29 (1)
Weight, g/mol:	452.14601
ΔH_f, kcal/mol:	-113.11
Dipole, Da:	3.5
IP(EA), eV:	-9.25(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-(3-phenoxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1CC1COC(C2=CC=CC=C2)C3=CC(=C(C=C3)NC(=O)C4=CC(=NN4C5=CC=CC(=C5)C#N)C(F)(F)F)F

DOS

IR

Vibrations