Geometry & MOs

Info

ID:	425108
PubChem CID:	135125182
Reduced:	O2N3C25H27 (1)
Stoich.:	A2B3C25D27 (1)
Weight, g/mol:	396.171002
ΔH_f, kcal/mol:	-34.37
Dipole, Da:	6.3
IP(EA), eV:	-8.8(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-cyano-3-(2-fluoropropan-2-yl)anilino]-1-(4-cyanooxan-3-yl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCNC(=O)N1CCC2(CC1)CC3=C(O2)C=CC(=C3)C4=C(C5=CC=CC=C5N=C4)C

DOS

IR

Vibrations