Geometry & MOs

Info

ID:	268517
PubChem CID:	103599722
Reduced:	O2N5C25H29 (1)
Stoich.:	A2B5C25D29 (1)
Weight, g/mol:	437.315461
ΔH_f, kcal/mol:	22.63
Dipole, Da:	4.76
IP(EA), eV:	-8.93(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CCN1CCOCC1)NC(=O)C=CC2=CN(N=C2C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations