Geometry & MOs

Info

ID:	296920
PubChem CID:	117601021
Reduced:	O4C23H26 (1)
Stoich.:	A4B23C26 (1)
Weight, g/mol:	431.19574
ΔH_f, kcal/mol:	-112.35
Dipole, Da:	3.17
IP(EA), eV:	-8.84(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-4-methyl-N-[2-(oxan-3-yl)ethyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2(C(O2)C3=CC=C(C=C3)OC)C(=O)OC4CCCCC4

DOS

IR

Vibrations