Geometry & MOs

Info

ID:	326767
PubChem CID:	126688160
Reduced:	SO5N6C19H24 (1)
Stoich.:	AB5C6D19E24 (1)
Weight, g/mol:	512.14601
ΔH_f, kcal/mol:	-126.01
Dipole, Da:	6.72
IP(EA), eV:	-9.03(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyanophenyl)-N-[3-[hydroxy(naphthalen-2-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CO[C@H](COS(=O)(=O)N)[C@H](CN1C=NC2=C(N=CN=C21)N[C@H]3CCC4=CC=CC=C34)O

DOS

IR

Vibrations