Geometry & MOs

Info

ID:	423054
PubChem CID:	135118846
Reduced:	SO5N8C32H46 (1)
Stoich.:	AB5C8D32E46 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	-49.7
Dipole, Da:	12.71
IP(EA), eV:	-7.98(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,2,5-trimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC2=CN(CCC3=CC[C@@H](C3(C)C)CCN1C(=O)C4=CN=CC=C4)N=N2)CCSC)[C@@H](C)O

DOS

IR

Vibrations