Geometry & MOs

Info

ID:	245837
PubChem CID:	103024151
Reduced:	OSN2C12H18 (1)
Stoich.:	ABC2D12E18 (1)
Weight, g/mol:	306.03678
ΔH_f, kcal/mol:	-22.83
Dipole, Da:	3.9
IP(EA), eV:	-8.82(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromo-4-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1(CCCS1)C(=O)CCC2=CN(N=C2)C

DOS

IR

Vibrations