Geometry & MOs

Info

ID:	140879
PubChem CID:	52776189
Reduced:	OF3N4C25H28 (1)
Stoich.:	AB3C4D25E28 (1)
Weight, g/mol:	456.213696
ΔH_f, kcal/mol:	-84.7
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998533
Charge, e:	0

Chem-info

IUPAC name:

5-cyclopropyl-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](CNC(=O)C2=C(N(N=C2)C3=CC=CC(=C3)C(F)(F)F)C4CC4)[NH+](C)C

DOS

IR

Vibrations