Geometry & MOs

Info

ID:	294623
PubChem CID:	117474552
Reduced:	BrN3C13H16 (1)
Stoich.:	AB3C13D16 (1)
Weight, g/mol:	294.101585
ΔH_f, kcal/mol:	43.86
Dipole, Da:	3.53
IP(EA), eV:	-8.73(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C3(CCCC3)N)C(=N1)Br

DOS

IR

Vibrations