Geometry & MOs

Info

ID:	177902
PubChem CID:	76250420
Reduced:	N3O3C22H29 (1)
Stoich.:	A3B3C22D29 (1)
Weight, g/mol:	403.237211
ΔH_f, kcal/mol:	-66.65
Dipole, Da:	5.06
IP(EA), eV:	-8.33(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[6-(dimethylamino)pyridin-3-yl]methyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C=CC(=O)NCC2=CN=C(C=C2)N(C)C)OCC

DOS

IR

Vibrations