Geometry & MOs

Info

ID:	62921
PubChem CID:	26737633
Reduced:	O2S2N4H20C27 (1)
Stoich.:	A2B2C4D20E27 (1)
Weight, g/mol:	443.02426
ΔH_f, kcal/mol:	82.89
Dipole, Da:	4.26
IP(EA), eV:	-9.05(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)NNC(=O)C4=CC=CC=C4SCC5=CC=CS5

DOS

IR

Vibrations