5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole

C22H14F2N9O+ — CID 90937286

IUPAC5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6nn[nH]n6)cc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,30,31,32)/p+1
InChIKeyJRZULSPOOWLGST-UHFFFAOYSA-O
MW458.41 g/mol
LogP3.07
Rot. Bonds5

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

5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole (PubChem CID 90937286) has the molecular formula C22H14F2N9O+ and a molecular weight of 458.41 g/mol. Its IUPAC name is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
PubChem CID90937286
Molecular FormulaC22H14F2N9O+
Molecular Weight458.41 g/mol
Exact Mass458.13
IUPAC Name5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6nn[nH]n6)cc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,30,31,32)/p+1
InChIKeyJRZULSPOOWLGST-UHFFFAOYSA-O
XLogP3.07
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole (CID 90937286) is 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole is Fc1cccc(-c2nc3cn[n+](Cc4cc(-c5ccc(-c6nn[nH]n6)cc5)no4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
The InChIKey is JRZULSPOOWLGST-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H13F2N9O/c23-16-3-1-2-15(20(16)24)22-26-18-9-25-33(11-19(18)27-22)10-14-8-17(30-34-14)12-4-6-13(7-5-12)21-28-31-32-29-21/h1-9,11H,10H2,(H,28,29,30,31,32)/p+1.
What are the key properties of 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole?
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole has a molecular weight of 458.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]-1,2-oxazole is sourced from PubChem (CID 90937286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).