Geometry & MOs

Info

ID:	175112
PubChem CID:	75856953
Reduced:	O2N3C20H28 (1)
Stoich.:	A2B3C20D28 (1)
Weight, g/mol:	341.210327
ΔH_f, kcal/mol:	-29.95
Dipole, Da:	2.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752696
Charge, e:	0

Chem-info

IUPAC name:

(1-ethylpiperidin-3-yl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

Drug info:

PubChemData

Smile

CC[NH+]1CCCC(C1)OC(=O)CC2=C(N(N=C2C)C3=CC=CC=C3)C

DOS

IR

Vibrations