Geometry & MOs

Info

ID:	192638
PubChem CID:	78295149
Reduced:	SO3N7C17H22 (1)
Stoich.:	AB3C7D17E22 (1)
Weight, g/mol:	422.114568
ΔH_f, kcal/mol:	-40.56
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.870349
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(4-chlorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CC(=O)NC3=NN=C(S3)C4CCCCC4

DOS

IR

Vibrations