Geometry & MOs

Info

ID:	223402
PubChem CID:	85334980
Reduced:	O3N5C15H22 (1)
Stoich.:	A3B5C15D22 (1)
Weight, g/mol:	207.137162
ΔH_f, kcal/mol:	-83.02
Dipole, Da:	7.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883178
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(2-aminopropyl)-5-methyl-1H-pyrazol-3-ylidene]but-3-en-2-one

Drug info:

PubChemData

Smile

CC(CCCCN1C(=O)C2=NC3=NCCCN3C2=[N+](C1=O)C)O

DOS

IR

Vibrations