Geometry & MOs

Info

ID:	39187
PubChem CID:	8139885
Reduced:	ClO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	411.20591
ΔH_f, kcal/mol:	-48.63
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003677
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC1=CC=CC=C1C[NH+](C)C)NC(=O)C2=CC=CC=C2Cl

DOS

IR

Vibrations