Geometry & MOs

Info

ID:	221206
PubChem CID:	85257258
Reduced:	O4N5C12H20 (1)
Stoich.:	A4B5C12D20 (1)
Weight, g/mol:	297.068431
ΔH_f, kcal/mol:	-76.9
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806949
Charge, e:	0

Chem-info

IUPAC name:

6-(2-methyl-1H-pyrazol-3-ylidene)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)C)OCC[N+](C)(C)[O-]

DOS

IR

Vibrations