Geometry & MOs

Info

ID:	318385
PubChem CID:	126651032
Reduced:	ClFO3N4H24C27 (1)
Stoich.:	ABC3D4E24F27 (1)
Weight, g/mol:	351.11384
ΔH_f, kcal/mol:	-70.06
Dipole, Da:	3.48
IP(EA), eV:	-8.74(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-(1-tert-butylpyrazol-3-yl)phenyl]-2-chloro-4-hydroxybenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)C(=O)N3CCN(C(=O)C3)C)F)OCC4=C5C=CC=CC5=NN4

DOS

IR

Vibrations