Geometry & MOs

Info

ID:	295151
PubChem CID:	117518719
Reduced:	BrN2O5H11C13 (1)
Stoich.:	AB2C5D11E13 (1)
Weight, g/mol:	354.02152
ΔH_f, kcal/mol:	-121.8
Dipole, Da:	4.78
IP(EA), eV:	-9.4(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-bromo-5,6-dimethoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1C=O)Br)C2=NNC(=C2)C(=O)O)OC

DOS

IR

Vibrations