Geometry & MOs

Info

ID:	63361
PubChem CID:	26758170
Reduced:	SO3N7C24H29 (1)
Stoich.:	AB3C7D24E29 (1)
Weight, g/mol:	495.205259
ΔH_f, kcal/mol:	-23.61
Dipole, Da:	5.65
IP(EA), eV:	-8.82(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)[C@@H](C)SCC(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations