Geometry & MOs

Info

ID:	65053
PubChem CID:	29204404
Reduced:	IN2O4C15H17 (1)
Stoich.:	AB2C4D15E17 (1)
Weight, g/mol:	417.01049
ΔH_f, kcal/mol:	-75.31
Dipole, Da:	4.05
IP(EA), eV:	-9.16(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-5-chloro-N-(4-iodophenyl)-3-methylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)NC2=CC=C(C=C2)I

DOS

IR

Vibrations