Geometry & MOs

Info

ID:	243244
PubChem CID:	99217718
Reduced:	ClN3O5H18C25 (1)
Stoich.:	AB3C5D18E25 (1)
Weight, g/mol:	394.211724
ΔH_f, kcal/mol:	-25.3
Dipole, Da:	8.31
IP(EA), eV:	-8.85(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-[propyl-[(2R)-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide

Drug info:

PubChemData

Smile

CC1=C(OC(=N1)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3C(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C

DOS

IR

Vibrations