Geometry & MOs

Info

ID:	52845
PubChem CID:	14709066
Reduced:	O4N5C18H21 (1)
Stoich.:	A4B5C18D21 (1)
Weight, g/mol:	401.169919
ΔH_f, kcal/mol:	-18.78
Dipole, Da:	6.3
IP(EA), eV:	-9.5(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3E)-3-[[2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetyl]hydrazinylidene]butanoate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C)CC(=O)N/N=C(\C)/CC(=O)C

DOS

IR

Vibrations