Geometry & MOs

Info

ID:	191490
PubChem CID:	78153945
Reduced:	O3N5C17H20 (1)
Stoich.:	A3B5C17D20 (1)
Weight, g/mol:	304.176007
ΔH_f, kcal/mol:	-39.4
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073706
Charge, e:	0

Chem-info

IUPAC name:

5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-yl)pyrazolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2C(C1)NNC2C(=O)NCC[N+]3=C4C=CC=CC4=NC(=O)C3=O

DOS

IR

Vibrations