Geometry & MOs

Info

ID:	63360
PubChem CID:	26758161
Reduced:	ClO3N4C20H25 (1)
Stoich.:	AB3C4D20E25 (1)
Weight, g/mol:	495.205259
ΔH_f, kcal/mol:	-69.88
Dipole, Da:	5.97
IP(EA), eV:	-8.94(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-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

CC(C)COC1=C(C=C(C=C1Cl)C(=O)N2CCN(CC2)C3=NC=CC=N3)OC

DOS

IR

Vibrations