Geometry & MOs

Info

ID:	62914
PubChem CID:	26737599
Reduced:	BrSO2N3H16C18 (1)
Stoich.:	ABC2D3E16F18 (1)
Weight, g/mol:	438.130848
ΔH_f, kcal/mol:	-43.44
Dipole, Da:	4.95
IP(EA), eV:	-8.65(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C4CCCN4C3=O)C)Br

DOS

IR

Vibrations