Geometry & MOs

Info

ID:	178592
PubChem CID:	76353410
Reduced:	ClOS2N3H14C20 (1)
Stoich.:	ABC2D3E14F20 (1)
Weight, g/mol:	461.173086
ΔH_f, kcal/mol:	76.24
Dipole, Da:	0.95
IP(EA), eV:	-8.91(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=C(S2)C=CC(=O)NCC3=NC(=CS3)C4=CC=NC=C4)Cl

DOS

IR

Vibrations