Geometry & MOs

Info

ID:	321392
PubChem CID:	126665946
Reduced:	ClF3N4O4H28C30 (1)
Stoich.:	AB3C4D4E28F30 (1)
Weight, g/mol:	404.089638
ΔH_f, kcal/mol:	-213.72
Dipole, Da:	3.47
IP(EA), eV:	-9.52(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)N(C3=CC=CC(=C3)C(C4=CC=CC=C4)O)Cl

DOS

IR

Vibrations