Geometry & MOs

Info

ID:	71680
PubChem CID:	48415195
Reduced:	ON2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	384.171689
ΔH_f, kcal/mol:	19.9
Dipole, Da:	5.89
IP(EA), eV:	-9.07(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=NNC(=O)C3=CC=CC=C32

DOS

IR

Vibrations