Geometry & MOs

Info

ID:	64531
PubChem CID:	29202778
Reduced:	BrON2S3H13C17 (1)
Stoich.:	ABC2D3E13F17 (1)
Weight, g/mol:	301.179027
ΔH_f, kcal/mol:	80.9
Dipole, Da:	2.97
IP(EA), eV:	-8.72(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-methoxypropyl)acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC=C(C=C1)Br)SC2=NN(C(=S)S2)C3=CC=CC=C3

DOS

IR

Vibrations