2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole

C20H13ClFN6O+ — CID 91108797

IUPAC2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccccc1-c1nc2cn[n+](Cc3nnc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIInChI=1S/C20H12ClFN6O/c21-13-7-5-12(6-8-13)20-27-26-18(29-20)11-28-10-17-16(9-23-28)24-19(25-17)14-3-1-2-4-15(14)22/h1-10H,11H2/p+1
InChIKeyHOELHTQTUOEBLY-UHFFFAOYSA-O
MW407.82 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole (PubChem CID 91108797) has the molecular formula C20H13ClFN6O+ and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
PubChem CID91108797
Molecular FormulaC20H13ClFN6O+
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC Name2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccccc1-c1nc2cn[n+](Cc3nnc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIInChI=1S/C20H12ClFN6O/c21-13-7-5-12(6-8-13)20-27-26-18(29-20)11-28-10-17-16(9-23-28)24-19(25-17)14-3-1-2-4-15(14)22/h1-10H,11H2/p+1
InChIKeyHOELHTQTUOEBLY-UHFFFAOYSA-O
XLogP3.80
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole (CID 91108797) is 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole is Fc1ccccc1-c1nc2cn[n+](Cc3nnc(-c4ccc(Cl)cc4)o3)cc2[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is HOELHTQTUOEBLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12ClFN6O/c21-13-7-5-12(6-8-13)20-27-26-18(29-20)11-28-10-17-16(9-23-28)24-19(25-17)14-3-1-2-4-15(14)22/h1-10H,11H2/p+1.
What are the key properties of 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 407.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 91108797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).