Geometry & MOs

Info

ID:	167174
PubChem CID:	74790760
Reduced:	FON5C24H29 (1)
Stoich.:	ABC5D24E29 (1)
Weight, g/mol:	375.218487
ΔH_f, kcal/mol:	17.53
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754610
Charge, e:	1

Chem-info

IUPAC name:

1-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CN2C=NC3=CC=CC=C32)[NH+]4CCN(CC4)C5=CC=CC=C5F

DOS

IR

Vibrations