Geometry & MOs

Info

ID:	167116
PubChem CID:	74783042
Reduced:	ClSO4N6H19C20 (1)
Stoich.:	ABC4D6E19F20 (1)
Weight, g/mol:	405.102624
ΔH_f, kcal/mol:	0.79
Dipole, Da:	7.7
IP(EA), eV:	-9.05(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[2-(5-ethyl-4-methyl-6-oxo-5H-pyrimidin-2-yl)-5-thiophen-2-ylpyrazol-3-yl]butanamide

Drug info:

PubChemData

Smile

CCC1CC(=O)NC(N1)N2C(=CC(=N2)C3=CC=CS3)NC(=O)C4=C(C=CC(=C4)Cl)[N+](=O)[O-]

DOS

IR

Vibrations