Geometry & MOs

Info

ID:	71782
PubChem CID:	48415383
Reduced:	ON4C19H28 (1)
Stoich.:	AB4C19D28 (1)
Weight, g/mol:	376.226312
ΔH_f, kcal/mol:	45.98
Dipole, Da:	5.99
IP(EA), eV:	-8.64(0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CC(C)(C)N1C(=CC(=N1)C(=O)N2CCN(CC2)CCC#C)C3CC3

DOS

IR

Vibrations