Geometry & MOs

Info

ID:	73358
PubChem CID:	48417515
Reduced:	BrO2N4H13C14 (1)
Stoich.:	AB2C4D13E14 (1)
Weight, g/mol:	318.078662
ΔH_f, kcal/mol:	13.7
Dipole, Da:	6.35
IP(EA), eV:	-8.9(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(4-propan-2-ylsulfonylbenzoyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)OCCCC(=O)N2C(=C(C=N2)C#N)N)Br

DOS

IR

Vibrations