Geometry & MOs

Info

ID:	138546
PubChem CID:	52383582
Reduced:	SO2N4C15H21 (1)
Stoich.:	AB2C4D15E21 (1)
Weight, g/mol:	365.156184
ΔH_f, kcal/mol:	-25.31
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808209
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CC(C)(C(=O)N(C)CC1=[N+](C=CN1)C)NC(=O)C2=CC=CS2

DOS

IR

Vibrations