Geometry & MOs

Info

ID:	421129
PubChem CID:	135115421
Reduced:	N3O4C22H29 (1)
Stoich.:	A3B4C22D29 (1)
Weight, g/mol:	317.094646
ΔH_f, kcal/mol:	-137.15
Dipole, Da:	6.17
IP(EA), eV:	-8.85(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[methyl-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]amino]methyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NC2=CC=CC=C2N1CCC(=O)N3CC[C@H]([C@@](C3)(CC4CC4)C(=O)O)O

DOS

IR

Vibrations