(3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine

C117H80F3N17O5+2 — CID 159454422

About (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine

(3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine (PubChem CID 159454422) has the molecular formula C117H80F3N17O5+2 and a molecular weight of 1861.03 g/mol. Its IUPAC name is (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 159454422
• Molecular Formula: C117H80F3N17O5+2
• Molecular Weight: 1861.03 g/mol
• Exact Mass: 1859.65
• IUPAC Name: (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine
• SMILES: Cn1nc(-c2ccc3ccccc3c2)c2c1ccc[n+]2O.Cn1nc(-c2ccc3ccccc3c2)c2ncccc21.O=C(c1ccc2ccccc2c1)c1c(F)ccc[n+]1O.O=C(c1ccc2ccccc2c1)c1ncccc1F.[C-]#[N+]c1ccc(F)c(C(=O)c2ccc3ccccc3c2)n1.[C-]#[N+]c1ccc2c(n1)c(-c1ccc3ccccc3c1)nn2C.c1ccc2cc(-c3n[nH]c4cccnc34)ccc2c1
• InChI: InChI=1S/C18H12N4.C17H9FN2O.C17H14N3O.C17H13N3.C16H11FNO2.C16H10FNO.C16H11N3/c1-19-16-10-9-15-18(20-16)17(21-22(15)2)14-8-7-12-5-3-4-6-13(12)11-14;1-19-15-9-8-14(18)16(20-15)17(21)13-7-6-11-4-2-3-5-12(11)10-13;1-19-15-7-4-10-20(21)17(15)16(18-19)14-9-8-12-5-2-3-6-13(12)11-14;1-20-15-7-4-10-18-17(15)16(19-20)14-9-8-12-5-2-3-6-13(12)11-14;17-14-6-3-9-18(20)15(14)16(19)13-8-7-11-4-1-2-5-12(11)10-13;17-14-6-3-9-18-15(14)16(19)13-8-7-11-4-1-2-5-12(11)10-13;1-2-5-12-10-13(8-7-11(12)4-1)15-16-14(18-19-15)6-3-9-17-16/h3-11H,2H3;2-10H;2-11,21H,1H3;2-11H,1H3;1-10,20H;1-10H;1-10H,(H,18,19)/q;;+1;;+1
• InChIKey: DSMXZZQQCDVEEC-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 254.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.03
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine (CID 159454422) is (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine is Cn1nc(-c2ccc3ccccc3c2)c2c1ccc[n+]2O.Cn1nc(-c2ccc3ccccc3c2)c2ncccc21.O=C(c1ccc2ccccc2c1)c1c(F)ccc[n+]1O.O=C(c1ccc2ccccc2c1)c1ncccc1F.[C-]#[N+]c1ccc(F)c(C(=O)c2ccc3ccccc3c2)n1.[C-]#[N+]c1ccc2c(n1)c(-c1ccc3ccccc3c1)nn2C.c1ccc2cc(-c3n[nH]c4cccnc34)ccc2c1.

What is the InChIKey of (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is DSMXZZQQCDVEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4.C17H9FN2O.C17H14N3O.C17H13N3.C16H11FNO2.C16H10FNO.C16H11N3/c1-19-16-10-9-15-18(20-16)17(21-22(15)2)14-8-7-12-5-3-4-6-13(12)11-14;1-19-15-9-8-14(18)16(20-15)17(21)13-7-6-11-4-2-3-5-12(11)10-13;1-19-15-7-4-10-20(21)17(15)16(18-19)14-9-8-12-5-2-3-6-13(12)11-14;1-20-15-7-4-10-18-17(15)16(19-20)14-9-8-12-5-2-3-6-13(12)11-14;17-14-6-3-9-18(20)15(14)16(19)13-8-7-11-4-1-2-5-12(11)10-13;17-14-6-3-9-18-15(14)16(19)13-8-7-11-4-1-2-5-12(11)10-13;1-2-5-12-10-13(8-7-11(12)4-1)15-16-14(18-19-15)6-3-9-17-16/h3-11H,2H3;2-10H;2-11,21H,1H3;2-11H,1H3;1-10,20H;1-10H;1-10H,(H,18,19)/q;;+1;;+1;;.

What are the key properties of (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine?

(3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 1861.03 g/mol, XLogP of 25.32, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-1-hydroxypyridin-1-ium-2-yl)-naphthalen-2-ylmethanone;(3-fluoro-6-isocyano-2-pyridinyl)-naphthalen-2-ylmethanone;(3-fluoro-2-pyridinyl)-naphthalen-2-ylmethanone;4-hydroxy-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridin-4-ium;5-isocyano-1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;1-methyl-3-naphthalen-2-ylpyrazolo[4,3-b]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 159454422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).