Geometry & MOs

Info

ID:	283636
PubChem CID:	103994787
Reduced:	BrINOC12H13 (1)
Stoich.:	ABCDE12F13 (1)
Weight, g/mol:	253.061804
ΔH_f, kcal/mol:	4.2
Dipole, Da:	4.02
IP(EA), eV:	-9.63(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-2-(4-chlorophenyl)-5-(methoxymethyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1CC1CNC(=O)C2=C(C=CC(=C2)I)Br

DOS

IR

Vibrations