Geometry & MOs

Info

ID:	186232
PubChem CID:	77406162
Reduced:	SN4O6C21H26 (1)
Stoich.:	AB4C6D21E26 (1)
Weight, g/mol:	426.101417
ΔH_f, kcal/mol:	-187.24
Dipole, Da:	7.44
IP(EA), eV:	-9.39(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2,4-dichlorophenyl)-2-ethyl-6-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCN(CC1)C(CNC(=O)C2=CC=C(C=C2)OCC3=CC=NC=C3)C(=O)O

DOS

IR

Vibrations