Geometry & MOs

Info

ID:	308507
PubChem CID:	125333299
Reduced:	BrSN3H12C16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	241.121512
ΔH_f, kcal/mol:	127.76
Dipole, Da:	3.71
IP(EA), eV:	-9.03(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(4-propan-2-yloxyphenyl)-4H-pyrazol-3-yl]acetonitrile

Drug info:

PubChemData

Smile

C1C(=N/C(=N/N=C\C2=CC=CC=C2)/S1)C3=CC=C(C=C3)Br

DOS

IR

Vibrations