Geometry & MOs

Info

ID:	83903
PubChem CID:	49862331
Reduced:	ClO2N4C26H35 (1)
Stoich.:	AB2C4D26E35 (1)
Weight, g/mol:	448.222289
ΔH_f, kcal/mol:	-36.66
Dipole, Da:	8.1
IP(EA), eV:	-8.72(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-2-formamidoacetamide

Drug info:

PubChemData

Smile

CC1=NC=CN1CC(C2CCCCC2)/C(=N/OC(=O)NC3=CC(=CC=C3)Cl)/C4CCCCC4

DOS

IR

Vibrations