Geometry & MOs

Info

ID:	136420
PubChem CID:	52038890
Reduced:	O2N6C23H24 (1)
Stoich.:	A2B6C23D24 (1)
Weight, g/mol:	401.196408
ΔH_f, kcal/mol:	70.58
Dipole, Da:	3.38
IP(EA), eV:	-9.09(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyanophenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=N2)COC3=NC(=NC4=C3CCCC4)N5C(=CC(=N5)C)C

DOS

IR

Vibrations