Geometry & MOs

Info

ID:	367538
PubChem CID:	127324906
Reduced:	ON2C10H13 (2)
Stoich.:	AB2C10D13 (2)
Weight, g/mol:	385.284161
ΔH_f, kcal/mol:	2.02
Dipole, Da:	2.86
IP(EA), eV:	-8.77(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5-dimethyl-4-[3-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC1CCC(CC1)N2CCN(CC2)C(=O)C3=NOC(=C3)C4=CC=NC=C4

DOS

IR

Vibrations