Geometry & MOs

Info

ID:	242876
PubChem CID:	99213541
Reduced:	BrFN3O4H17C20 (1)
Stoich.:	ABC3D4E17F20 (1)
Weight, g/mol:	404.184841
ΔH_f, kcal/mol:	-111.38
Dipole, Da:	5.54
IP(EA), eV:	-9.14(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[4-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=NN(C=C1)C2=CC=C(C=C2)NC(=O)COC3=C(C=C(C=C3)F)Br

DOS

IR

Vibrations