Geometry & MOs

Info

ID:	165328
PubChem CID:	74532907
Reduced:	FO2N4H24C28 (1)
Stoich.:	AB2C4D24E28 (1)
Weight, g/mol:	347.199762
ΔH_f, kcal/mol:	23.98
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125163
Charge, e:	0

Chem-info

IUPAC name:

5-[(2,4-dimethylphenyl)methyl]-2-(4-methylphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=C[NH+](C=C3C2=NN(C3=O)C4=CC=CC=C4)CC5=CC=C(C=C5)F

DOS

IR

Vibrations