Geometry & MOs

Info

ID:	232879
PubChem CID:	87577362
Reduced:	ClO3N6C22H29 (1)
Stoich.:	AB3C6D22E29 (1)
Weight, g/mol:	540.94773
ΔH_f, kcal/mol:	-96.69
Dipole, Da:	3.32
IP(EA), eV:	-8.81(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chloro-3-fluorophenyl)-4-fluorophenyl]-1-(iodomethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C(=NC=C1C)CN2CC(C3=C2N=C(N=C3Cl)N)CC(=O)N4C[C@@H]([C@H](C4)O)O)C

DOS

IR

Vibrations