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

C21H14ClFN5O+ — CID 91242987

IUPAC5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole
SMILESFc1ccccc1-c1nc2cn[n+](Cc3ncc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIInChI=1S/C21H13ClFN5O/c22-14-7-5-13(6-8-14)19-10-24-20(29-19)12-28-11-18-17(9-25-28)26-21(27-18)15-3-1-2-4-16(15)23/h1-11H,12H2/p+1
InChIKeyGYVDFWFPQIQIOC-UHFFFAOYSA-O
MW406.83 g/mol
LogP4.41
Rot. Bonds4

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

5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole (PubChem CID 91242987) has the molecular formula C21H14ClFN5O+ and a molecular weight of 406.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole
PubChem CID91242987
Molecular FormulaC21H14ClFN5O+
Molecular Weight406.83 g/mol
Exact Mass406.09
IUPAC Name5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole
SMILESFc1ccccc1-c1nc2cn[n+](Cc3ncc(-c4ccc(Cl)cc4)o3)cc2[nH]1
InChIInChI=1S/C21H13ClFN5O/c22-14-7-5-13(6-8-14)19-10-24-20(29-19)12-28-11-18-17(9-25-28)26-21(27-18)15-3-1-2-4-16(15)23/h1-11H,12H2/p+1
InChIKeyGYVDFWFPQIQIOC-UHFFFAOYSA-O
XLogP4.41
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole (CID 91242987) is 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole is Fc1ccccc1-c1nc2cn[n+](Cc3ncc(-c4ccc(Cl)cc4)o3)cc2[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole?
The InChIKey is GYVDFWFPQIQIOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13ClFN5O/c22-14-7-5-13(6-8-14)19-10-24-20(29-19)12-28-11-18-17(9-25-28)26-21(27-18)15-3-1-2-4-16(15)23/h1-11H,12H2/p+1.
What are the key properties of 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole?
5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole has a molecular weight of 406.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[2-(2-fluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 91242987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).