Geometry & MOs

Info

ID:	295150
PubChem CID:	117518718
Reduced:	BrN2O5H11C13 (1)
Stoich.:	AB2C5D11E13 (1)
Weight, g/mol:	353.98513
ΔH_f, kcal/mol:	-110.05
Dipole, Da:	4.43
IP(EA), eV:	-9.52(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-bromo-4-formyl-2,3-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1C2=NNC(=C2)C(=O)O)Br)C=O)OC

DOS

IR

Vibrations