Geometry & MOs

Info

ID:	73172
PubChem CID:	48417144
Reduced:	O3N5C13H13 (1)
Stoich.:	A3B5C13D13 (1)
Weight, g/mol:	297.122575
ΔH_f, kcal/mol:	-20.52
Dipole, Da:	3.07
IP(EA), eV:	-9.46(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(5-amino-4-cyanopyrazol-1-yl)-4-oxobutyl]benzamide

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=O)NCCCC(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations