Geometry & MOs

Info

ID:	296906
PubChem CID:	117600287
Reduced:	S2F3N4O7C34H37 (1)
Stoich.:	A2B3C4D7E34F37 (1)
Weight, g/mol:	333.122575
ΔH_f, kcal/mol:	-339.66
Dipole, Da:	4.72
IP(EA), eV:	-8.94(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N,4-dimethylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC[C@@H]([C@H](C1)C2=CC=C(C=C2)F)COC3=CC(=C(C=C3F)S(=O)(=O)N(CC4=C(C=C(C=C4)OC)OC)C5=NC=NS5)F

DOS

IR

Vibrations