Geometry & MOs

Info

ID:	326757
PubChem CID:	126688139
Reduced:	SO5N7C17H19 (1)
Stoich.:	AB5C7D17E19 (1)
Weight, g/mol:	512.251144
ΔH_f, kcal/mol:	-117.78
Dipole, Da:	9.53
IP(EA), eV:	-8.89(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-pyrrolidin-1-ylmethyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](O[C@@H]1COS(=O)(=O)N)N2C=NC3=C(N=CN=C32)NC(=O)NC4=CC=CC=C4

DOS

IR

Vibrations