Geometry & MOs

Info

ID:	299617
PubChem CID:	117688165
Reduced:	F2O4N5C27H31 (1)
Stoich.:	A2B4C5D27E31 (1)
Weight, g/mol:	399.098584
ΔH_f, kcal/mol:	-209.94
Dipole, Da:	9.59
IP(EA), eV:	-9.3(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)OCC2CC2)C3=NC=NC4=C3NC(=C4C(=O)NC5CC(CC5F)NC(=O)[C@H](C)O)C)F

DOS

IR

Vibrations