Geometry & MOs

Info

ID:	446655
PubChem CID:	135276677
Reduced:	F3O3N6H25C26 (1)
Stoich.:	A3B3C6D25E26 (1)
Weight, g/mol:	444.152158
ΔH_f, kcal/mol:	-116.62
Dipole, Da:	10.83
IP(EA), eV:	-8.2(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-amino-2-(3,4-dimethoxyphenyl)-5-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CC3=NC(C(=C(N3N2)N)C#N)(C4=CC=C(C=C4)N5CCOCC5)C(F)(F)F)OC

DOS

IR

Vibrations