Geometry & MOs

Info

ID:	416741
PubChem CID:	135090274
Reduced:	N3O3C17H29 (1)
Stoich.:	A3B3C17D29 (1)
Weight, g/mol:	397.247775
ΔH_f, kcal/mol:	-126.32
Dipole, Da:	5.42
IP(EA), eV:	-9.43(0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCN(CC1=CN(N=C1)C(C)C)C(=O)[C@@H]2CC[C@@H]([C@@H](C2)OC)O

DOS

IR

Vibrations