Geometry & MOs

Info

ID:	379531
PubChem CID:	134440789
Reduced:	FO2N9C26H26 (1)
Stoich.:	AB2C9D26E26 (1)
Weight, g/mol:	398.196743
ΔH_f, kcal/mol:	78.94
Dipole, Da:	4.88
IP(EA), eV:	-8.97(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-4-ethyl-2-methylpyrazol-3-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=NC=NC(=C2)NC3=C(C(=NN3CC4CC4)C5=CC=C(C=C5)F)OC)C)C6=NN=C(O6)C

DOS

IR

Vibrations