Geometry & MOs

Info

ID:	29044
PubChem CID:	831307
Reduced:	N2O5C17H18 (1)
Stoich.:	A2B5C17D18 (1)
Weight, g/mol:	302.028062
ΔH_f, kcal/mol:	-87.06
Dipole, Da:	7.84
IP(EA), eV:	-8.58(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@@H](NCCC2=C1)C3=C(C=CC(=C3)[N+](=O)[O-])O)OC

DOS

IR

Vibrations