Geometry & MOs

Info

ID:	177888
PubChem CID:	76249583
Reduced:	ClN2O4H17C20 (1)
Stoich.:	AB2C4D17E20 (1)
Weight, g/mol:	458.268176
ΔH_f, kcal/mol:	-113.65
Dipole, Da:	8.08
IP(EA), eV:	-8.43(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

Drug info:

PubChemData

Smile

C1CC(=O)NC2=C1C=C(C=C2)NC(=O)C=CC3=CC4=C(C(=C3)Cl)OCCO4

DOS

IR

Vibrations