Geometry & MOs

Info

ID:	196295
PubChem CID:	78806136
Reduced:	SF2N2O2C16H16 (1)
Stoich.:	AB2C2D2E16F16 (1)
Weight, g/mol:	431.19574
ΔH_f, kcal/mol:	-133.49
Dipole, Da:	7.06
IP(EA), eV:	-9.0(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1OC)NC(=O)C2=C(N=CC=C2)SC(F)F

DOS

IR

Vibrations