Geometry & MOs

Info

ID:	193009
PubChem CID:	78337135
Reduced:	ClN4O7H11C17 (1)
Stoich.:	AB4C7D11E17 (1)
Weight, g/mol:	230.092952
ΔH_f, kcal/mol:	-87.5
Dipole, Da:	9.34
IP(EA), eV:	-9.82(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-oxo-2-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=O)N(C2=O)N=CC3=CC(=C(C(=C3)Cl)OCC(=O)O)[N+](=O)[O-])C=C1

DOS

IR

Vibrations