Geometry & MOs

Info

ID:	178236
PubChem CID:	76299199
Reduced:	BrN4O4H17C19 (1)
Stoich.:	AB4C4D17E19 (1)
Weight, g/mol:	381.241627
ΔH_f, kcal/mol:	-49.67
Dipole, Da:	5.5
IP(EA), eV:	-9.66(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(3-ethoxypiperidin-1-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC(=C1)Br)C(=O)NNC(=O)C2C3=CC=CC=C3C(=O)N=N2

DOS

IR

Vibrations