Geometry & MOs

Info

ID:	327336
PubChem CID:	126689580
Reduced:	NO3C29H29 (1)
Stoich.:	AB3C29D29 (1)
Weight, g/mol:	542.156575
ΔH_f, kcal/mol:	-48.03
Dipole, Da:	3.68
IP(EA), eV:	-8.28(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyanophenyl)-N-[3-[hydroxy-(6-methoxynaphthalen-2-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1[C@H]2[C@@H]1C3=C(C2)C=C(C=C3)OCC4=CC5=C(CCCN5C6=CC=CC=C6)C=C4

DOS

IR

Vibrations