Geometry & MOs

Info

ID:	326770
PubChem CID:	126688170
Reduced:	SN6O6C18H20 (1)
Stoich.:	AB6C6D18E20 (1)
Weight, g/mol:	549.154323
ΔH_f, kcal/mol:	-108.24
Dipole, Da:	3.18
IP(EA), eV:	-9.09(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(2-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CO[C@@]12[C@H]([C@@H](O[C@@H]1C2OS(=O)(=O)N)N3C=NC4=C(N=CN=C43)NCC5=CC=CC=C5)O

DOS

IR

Vibrations