Geometry & MOs

Info

ID:	36757
PubChem CID:	8012257
Reduced:	BrSO2N4H13C16 (1)
Stoich.:	ABC2D4E13F16 (1)
Weight, g/mol:	411.169525
ΔH_f, kcal/mol:	53.52
Dipole, Da:	4.64
IP(EA), eV:	-9.36(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C1=CC=C(C=C1)Br)SC2=NN=NN2C3=CC=C(C=C3)O

DOS

IR

Vibrations