Geometry & MOs

Info

ID:	169681
PubChem CID:	75136090
Reduced:	ClSO2N6H17C19 (1)
Stoich.:	ABC2D6E17F19 (1)
Weight, g/mol:	412.111773
ΔH_f, kcal/mol:	31.68
Dipole, Da:	7.28
IP(EA), eV:	-8.7(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyano-5-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(N1)C(CN2)C#N)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl

DOS

IR

Vibrations