Geometry & MOs

Info

ID:	432335
PubChem CID:	135172468
Reduced:	SO3N7C27H31 (1)
Stoich.:	AB3C7D27E31 (1)
Weight, g/mol:	258.136828
ΔH_f, kcal/mol:	6.74
Dipole, Da:	11.68
IP(EA), eV:	-8.79(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]propan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)NC2=CC=CC=N2)C3=C(N(C(=N3)[C@@H]4CCCCN4S(=O)(=O)C=C)C)C(=NC=C)N

DOS

IR

Vibrations