Geometry & MOs

Info

ID:	50953
PubChem CID:	12013553
Reduced:	NS2O8C22H25 (1)
Stoich.:	AB2C8D22E25 (1)
Weight, g/mol:	331.168462
ΔH_f, kcal/mol:	-276.43
Dipole, Da:	4.52
IP(EA), eV:	-8.3(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1=C(SC(=S)N1O[C@H]2C[C@@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)OC

DOS

IR

Vibrations