Geometry & MOs

Info

ID:	38465
PubChem CID:	8106772
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	404.221226
ΔH_f, kcal/mol:	-73.05
Dipole, Da:	1.85
IP(EA), eV:	-8.79(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)NCCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations