Geometry & MOs

Info

ID:	139430
PubChem CID:	52530222
Reduced:	FN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	371.144533
ΔH_f, kcal/mol:	-89.16
Dipole, Da:	6.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831338
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-acetyl-N-[(3,4-difluorophenyl)methyl]-N-methyl-2-phenyl-3,4-dihydropyrazole-5-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[NH+](C[C@H]2CCCO2)CC3=NC(=O)C4=CC=CC=C4N3)F

DOS

IR

Vibrations