Geometry & MOs

Info

ID:	167924
PubChem CID:	74897241
Reduced:	Cl2O2N3C20H21 (1)
Stoich.:	A2B2C3D20E21 (1)
Weight, g/mol:	421.272927
ΔH_f, kcal/mol:	-24.22
Dipole, Da:	5.51
IP(EA), eV:	-8.98(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-butoxyphenyl)-5-pentyl-3-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

Drug info:

PubChemData

Smile

COCCN1C(C2C(NNC2C1=O)C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations