Geometry & MOs

Info

ID:	309777
PubChem CID:	126558203
Reduced:	N7H21C24 (1)
Stoich.:	A7B21C24 (1)
Weight, g/mol:	491.176896
ΔH_f, kcal/mol:	199.53
Dipole, Da:	6.77
IP(EA), eV:	-8.51(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-N,2-dimethyl-3-oxo-2-(2-oxoethyl)-4-(1H-pyrazol-4-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CN(C=N1)/C(=C/C=C)/C2=C/C(=C/3\C4=C(C=CC(=C4)C5=CN=CN=C5)NN3)/N=C2C

DOS

IR

Vibrations