Geometry & MOs

Info

ID:	307419
PubChem CID:	125299894
Reduced:	O4N5C15H17 (1)
Stoich.:	A4B5C15D17 (1)
Weight, g/mol:	398.198777
ΔH_f, kcal/mol:	-100.81
Dipole, Da:	5.89
IP(EA), eV:	-9.71(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-ethyl-3H-pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=NN=C(C=C1)O[C@@H]2CCCN(C2)C(=O)C3=NC(=O)NC(=O)C3

DOS

IR

Vibrations