Geometry & MOs

Info

ID:	307771
PubChem CID:	125309031
Reduced:	BrS2N3O5H16C19 (1)
Stoich.:	AB2C3D5E16F19 (1)
Weight, g/mol:	293.012267
ΔH_f, kcal/mol:	-91.82
Dipole, Da:	5.57
IP(EA), eV:	-8.49(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(chloromethyl)-3-(4-chlorophenyl)-6H-pyrazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)CSC2=NC(=O)[C@@H](C=N2)S(=O)(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations