Geometry & MOs

Info

ID:	326676
PubChem CID:	126687986
Reduced:	NO2C17H21 (1)
Stoich.:	AB2C17D21 (1)
Weight, g/mol:	534.187875
ΔH_f, kcal/mol:	-59.24
Dipole, Da:	2.95
IP(EA), eV:	-8.6(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(4-butoxyphenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C(C2=CC(=CC=C2)N)O

DOS

IR

Vibrations