Geometry & MOs

Info

ID:	28438
PubChem CID:	827593
Reduced:	NO3C14H22 (1)
Stoich.:	AB3C14D22 (1)
Weight, g/mol:	277.121512
ΔH_f, kcal/mol:	-71.62
Dipole, Da:	2.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752116
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-N,1-diphenylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[N+]1(CCCCC1)C[C@H]2CO[C@H](O2)C3=CC=CO3

DOS

IR

Vibrations