Geometry & MOs

Info

ID:	242850
PubChem CID:	99213368
Reduced:	BrFNO2C21H21 (1)
Stoich.:	ABCD2E21F21 (1)
Weight, g/mol:	413.130633
ΔH_f, kcal/mol:	-79.51
Dipole, Da:	3.8
IP(EA), eV:	-9.61(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chlorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

C1COCCC1(CNC(=O)/C=C\C2=CC=C(C=C2)Br)C3=CC=C(C=C3)F

DOS

IR

Vibrations