Geometry & MOs

Info

ID:	135958
PubChem CID:	51959131
Reduced:	SN3O6C19H21 (1)
Stoich.:	AB3C6D19E21 (1)
Weight, g/mol:	359.220892
ΔH_f, kcal/mol:	-111.55
Dipole, Da:	6.31
IP(EA), eV:	-8.88(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C

DOS

IR

Vibrations