Geometry & MOs

Info

ID:	26530
PubChem CID:	651357
Reduced:	SN2O3H16C17 (1)
Stoich.:	AB2C3D16E17 (1)
Weight, g/mol:	427.181981
ΔH_f, kcal/mol:	-58.61
Dipole, Da:	3.7
IP(EA), eV:	-8.63(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=C(N2C)C=CS3

DOS

IR

Vibrations