Geometry & MOs

Info

ID:	245772
PubChem CID:	103023898
Reduced:	OSN3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	256.157563
ΔH_f, kcal/mol:	25.48
Dipole, Da:	4.04
IP(EA), eV:	-9.29(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)butan-2-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C(=O)CCC2=CN(N=C2)C

DOS

IR

Vibrations