Geometry & MOs

Info

ID:	139487
PubChem CID:	52540784
Reduced:	N3O4H24C25 (1)
Stoich.:	A3B4C24D25 (1)
Weight, g/mol:	431.184506
ΔH_f, kcal/mol:	-39.53
Dipole, Da:	4.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.846648
Charge, e:	0

Chem-info

IUPAC name:

(3-acetyl-4-amino-2-oxopent-3-enyl) 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)OC/C(=C(/C(=N)C)\C(=O)C)/[O-])CC3=CC=CC=C3

DOS

IR

Vibrations