Geometry & MOs

Info

ID:	179025
PubChem CID:	76422108
Reduced:	O2N7C18H25 (1)
Stoich.:	A2B7C18D25 (1)
Weight, g/mol:	301.179027
ΔH_f, kcal/mol:	-10.38
Dipole, Da:	4.3
IP(EA), eV:	-9.4(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-(4-acetyl-3,5-dimethylpyrazol-1-yl)ethanone

Drug info:

PubChemData

Smile

CN(C)C1NC2CN(CCC2C(=O)N1)C(=O)CCN3C4=CC=CC=C4N=N3

DOS

IR

Vibrations