Geometry & MOs

Info

ID:	326768
PubChem CID:	126688163
Reduced:	O2F3N4H19C29 (1)
Stoich.:	A2B3C4D19E29 (1)
Weight, g/mol:	283.056861
ΔH_f, kcal/mol:	-73.14
Dipole, Da:	2.86
IP(EA), eV:	-8.99(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C(C3=CC(=CC=C3)NC(=O)C4=CC(=NN4C5=CC=CC(=C5)C#N)C(F)(F)F)O

DOS

IR

Vibrations