Geometry & MOs

Info

ID:	26636
PubChem CID:	794392
Reduced:	N3H17C21 (1)
Stoich.:	A3B17C21 (1)
Weight, g/mol:	261.111341
ΔH_f, kcal/mol:	113.78
Dipole, Da:	1.94
IP(EA), eV:	-7.91(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-methyl-4-[(2S)-1-nitropropan-2-yl]-2-phenyl-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=CC=C(C=C2)N=CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations