Geometry & MOs

Info

ID:	41778
PubChem CID:	8147102
Reduced:	SN3O3C23H27 (1)
Stoich.:	AB3C3D23E27 (1)
Weight, g/mol:	346.168128
ΔH_f, kcal/mol:	-72.22
Dipole, Da:	4.97
IP(EA), eV:	-8.23(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C2CN(CCC2=C1)CC3=NC4=C(C5=C(S4)CCC5)C(=O)N3)OCC

DOS

IR

Vibrations