3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium

C24H17ClFN7O — CID 122623995

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium (PubChem CID 122623995) has the molecular formula C24H17ClFN7O and a molecular weight of 473.90 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium
• PubChem CID: 122623995
• Molecular Formula: C24H17ClFN7O
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.12
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium
• SMILES: [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(c1ncc(-c3cccc(F)c3)[nH]1)CC2
• InChI: InChI=1S/C24H17ClFN7O/c25-17-5-7-22(32-13-28-30-31-32)20(10-17)16-8-15-4-6-19(23(15)33(34)12-16)24-27-11-21(29-24)14-2-1-3-18(26)9-14/h1-3,5,7-13,19H,4,6H2,(H,27,29)
• InChIKey: UWFCNLSOHVMAER-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium (CID 122623995) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium.

What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium?

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium is [O-][n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(c1ncc(-c3cccc(F)c3)[nH]1)CC2.

What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium?

The InChIKey is UWFCNLSOHVMAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O/c25-17-5-7-22(32-13-28-30-31-32)20(10-17)16-8-15-4-6-19(23(15)33(34)12-16)24-27-11-21(29-24)14-2-1-3-18(26)9-14/h1-3,5,7-13,19H,4,6H2,(H,27,29).

What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium?

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium has a molecular weight of 473.90 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium is sourced from PubChem (CID 122623995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).