Geometry & MOs

Info

ID:	73137
PubChem CID:	48417063
Reduced:	O4N5C15H15 (1)
Stoich.:	A4B5C15D15 (1)
Weight, g/mol:	325.153875
ΔH_f, kcal/mol:	-52.62
Dipole, Da:	6.69
IP(EA), eV:	-8.82(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(5-amino-4-cyanopyrazol-1-yl)-2-oxoethyl]-4-tert-butylbenzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NCC(=O)N2C(=C(C=N2)C#N)N)OC

DOS

IR

Vibrations