Geometry & MOs

Info

ID:	59211
PubChem CID:	24775751
Reduced:	ClF2O2N4H21C23 (1)
Stoich.:	AB2C2D4E21F23 (1)
Weight, g/mol:	506.212947
ΔH_f, kcal/mol:	-81.98
Dipole, Da:	1.66
IP(EA), eV:	-8.61(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(1-oxidopiperidin-1-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

C1CC1COC2=C(C=CC(=C2)C3=CC=NC4=CC(=NN34)C5=CC(=CC=C5)N)OC(F)F.Cl

DOS

IR

Vibrations