Geometry & MOs

Info

ID:	158048
PubChem CID:	56459438
Reduced:	BrO2N6H15C16 (1)
Stoich.:	AB2C6D15E16 (1)
Weight, g/mol:	400.13176
ΔH_f, kcal/mol:	13.08
Dipole, Da:	4.38
IP(EA), eV:	-8.81(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)C(=O)N)NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Br)C

DOS

IR

Vibrations