Geometry & MOs

Info

ID:	73026
PubChem CID:	48416827
Reduced:	ClO4N5H12C14 (1)
Stoich.:	AB4C5D12E14 (1)
Weight, g/mol:	350.129137
ΔH_f, kcal/mol:	-58.22
Dipole, Da:	3.52
IP(EA), eV:	-9.44(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)N2C(=C(C=N2)C#N)N)Cl)OCC(=O)N

DOS

IR

Vibrations