Geometry & MOs

Info

ID:	326775
PubChem CID:	126688185
Reduced:	OF3N5H28C31 (1)
Stoich.:	AB3C5D28E31 (1)
Weight, g/mol:	490.16166
ΔH_f, kcal/mol:	-47.07
Dipole, Da:	7.47
IP(EA), eV:	-9.08(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)NCC5CC5)C

DOS

IR

Vibrations