Geometry & MOs

Info

ID:	66095
PubChem CID:	46491100
Reduced:	ClO2N4C21H31 (1)
Stoich.:	AB2C4D21E31 (1)
Weight, g/mol:	309.086189
ΔH_f, kcal/mol:	-92.3
Dipole, Da:	2.91
IP(EA), eV:	-9.12(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-nitrophenyl)-N-pyridin-4-ylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CN(C)C(=O)N1CCC(CC1)C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations