Geometry & MOs

Info

ID:	424716
PubChem CID:	135123692
Reduced:	SO5N7C35H39 (1)
Stoich.:	AB5C7D35E39 (1)
Weight, g/mol:	251.93957
ΔH_f, kcal/mol:	-67.6
Dipole, Da:	7.52
IP(EA), eV:	-9.04(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(iodomethyl)-1H-pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(CC(=O)NC4=CC(=CN=C4)OC)C5=C(C6=C(C=C5)N(N=N6)CC)C)C

DOS

IR

Vibrations