Geometry & MOs

Info

ID:	177877
PubChem CID:	76248119
Reduced:	ClFO3N5C21H23 (1)
Stoich.:	ABC3D5E21F23 (1)
Weight, g/mol:	362.13789
ΔH_f, kcal/mol:	-130.13
Dipole, Da:	4.93
IP(EA), eV:	-9.27(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN(CCC(=O)NC1=C(C=C(C=C1)Cl)F)C2C(N(C(=O)NC2=O)CC3=CC=CC=C3)N

DOS

IR

Vibrations