5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one

C23H17ClFN9O2 — CID 165172142

About 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one

5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one (PubChem CID 165172142) has the molecular formula C23H17ClFN9O2 and a molecular weight of 505.90 g/mol. Its IUPAC name is 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one
• PubChem CID: 165172142
• Molecular Formula: C23H17ClFN9O2
• Molecular Weight: 505.90 g/mol
• Exact Mass: 505.12
• IUPAC Name: 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one
• SMILES: Cn1ncc(-c2cnn(C3CCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)cc1=O
• InChI: InChI=1S/C23H17ClFN9O2/c1-31-20(35)7-14(8-27-31)16-9-28-32(10-16)19-4-2-13-6-15(11-34(36)23(13)19)21-18(33-12-26-29-30-33)5-3-17(24)22(21)25/h3,5-12,19H,2,4H2,1H3
• InChIKey: HCKDTZVSECFFAX-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 123.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.90
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The IUPAC name of 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one (CID 165172142) is 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one.

What is the SMILES notation for 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The canonical SMILES for 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one is Cn1ncc(-c2cnn(C3CCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)cc1=O.

What is the InChIKey of 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The InChIKey is HCKDTZVSECFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN9O2/c1-31-20(35)7-14(8-27-31)16-9-28-32(10-16)19-4-2-13-6-15(11-34(36)23(13)19)21-18(33-12-26-29-30-33)5-3-17(24)22(21)25/h3,5-12,19H,2,4H2,1H3.

What are the key properties of 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one?

5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one has a molecular weight of 505.90 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 165172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).