Geometry & MOs

Info

ID:	214300
PubChem CID:	84974995
Reduced:	O2N3C19H24 (1)
Stoich.:	A2B3C19D24 (1)
Weight, g/mol:	374.187339
ΔH_f, kcal/mol:	-44.22
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074678
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=CC=CC=C2C=C1)[NH+]3CCCC(C3)C(=O)N

DOS

IR

Vibrations