Geometry & MOs

Info

ID:	373913
PubChem CID:	131321250
Reduced:	BrSO2C12H13 (1)
Stoich.:	ABC2D12E13 (1)
Weight, g/mol:	234.061612
ΔH_f, kcal/mol:	-42.5
Dipole, Da:	1.64
IP(EA), eV:	-8.14(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=CC2=C1C=C(S2)CBr)OC

DOS

IR

Vibrations