Geometry & MOs

Info

ID:	148041
PubChem CID:	53787703
Reduced:	N3O5H9C10 (1)
Stoich.:	A3B5C9D10 (1)
Weight, g/mol:	323.163377
ΔH_f, kcal/mol:	-79.35
Dipole, Da:	3.2
IP(EA), eV:	-8.86(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-butoxyphenyl)-5-(pyridin-3-ylmethyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])CN2C(=C(NC2=O)O)O

DOS

IR

Vibrations