Geometry & MOs

Info

ID:	73194
PubChem CID:	48417176
Reduced:	O4N5H17C20 (1)
Stoich.:	A4B5C17D20 (1)
Weight, g/mol:	331.083602
ΔH_f, kcal/mol:	-33.05
Dipole, Da:	4.11
IP(EA), eV:	-8.96(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)COC2=CC=C(C=C2)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations