Geometry & MOs

Info

ID:	73178
PubChem CID:	48417152
Reduced:	ClSO3N5C17H18 (1)
Stoich.:	ABC3D5E17F18 (1)
Weight, g/mol:	345.089561
ΔH_f, kcal/mol:	-29.3
Dipole, Da:	4.48
IP(EA), eV:	-9.53(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(4-pyrrolidin-1-ylsulfonylbenzoyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)N3C(=C(C=N3)C#N)N)Cl

DOS

IR

Vibrations