Geometry & MOs

Info

ID:	154527
PubChem CID:	56313984
Reduced:	FON2C13H13 (2)
Stoich.:	ABC2D13E13 (2)
Weight, g/mol:	427.199523
ΔH_f, kcal/mol:	-61.72
Dipole, Da:	2.25
IP(EA), eV:	-8.44(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1CCNC(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F)C4=CC=C(C=C4)F

DOS

IR

Vibrations