Geometry & MOs

Info

ID:	424557
PubChem CID:	135123111
Reduced:	SN7O7C37H43 (1)
Stoich.:	AB7C7D37E43 (1)
Weight, g/mol:	279.97087
ΔH_f, kcal/mol:	-127.98
Dipole, Da:	8.63
IP(EA), eV:	-9.41(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(iodomethyl)-1H-pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC5=CC=CC(=C5)CN6C=C(N=N6)CCO)C

DOS

IR

Vibrations