Geometry & MOs

Info

ID:	138635
PubChem CID:	52398689
Reduced:	ON6C20H29 (1)
Stoich.:	AB6C20D29 (1)
Weight, g/mol:	321.195346
ΔH_f, kcal/mol:	56.11
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832464
Charge, e:	0

Chem-info

IUPAC name:

(1R)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-phenyl-2-pyrazol-1-ylethanamine

Drug info:

PubChemData

Smile

CCCCN1C2=CC=CC=C2N=C1C[NH+]3CCC(CC3)N4C=C(N=N4)CO

DOS

IR

Vibrations