2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid

C78H70F3N21O10S — CID 158632800

About 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid

2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 158632800) has the molecular formula C78H70F3N21O10S and a molecular weight of 1550.62 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 158632800
• Molecular Formula: C78H70F3N21O10S
• Molecular Weight: 1550.62 g/mol
• Exact Mass: 1549.53
• IUPAC Name: 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid
• SMILES: Cc1cc(-c2ccc(O)cn2)n(C)n1.Cc1cc(-c2ccc(OCc3ccccc3)cn2)n(C)n1.Cc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)n(C)n1.[C-]#[N+]c1ccc(-c2cc(C(=O)O)nn2C)nc1.[C-]#[N+]c1ccc(-c2cc(C)nn2C)nc1.[C-]#[N+]c1ccc(C(=O)CC(C)=O)nc1.[C-]#[N+]c1ccc(C(C)=O)nc1
• InChI: InChI=1S/C17H17N3O.C11H10F3N3O3S.C11H8N4O2.C11H10N4.C10H11N3O.C10H8N2O2.C8H6N2O/c1-13-10-17(20(2)19-13)16-9-8-15(11-18-16)21-12-14-6-4-3-5-7-14;1-7-5-10(17(2)16-7)9-4-3-8(6-15-9)20-21(18,19)11(12,13)14;1-12-7-3-4-8(13-6-7)10-5-9(11(16)17)14-15(10)2;1-8-6-11(15(3)14-8)10-5-4-9(12-2)7-13-10;1-7-5-10(13(2)12-7)9-4-3-8(14)6-11-9;1-7(13)5-10(14)9-4-3-8(11-2)6-12-9;1-6(11)8-4-3-7(9-2)5-10-8/h3-11H,12H2,1-2H3;3-6H,1-2H3;3-6H,2H3,(H,16,17);4-7H,1,3H3;3-6,14H,1-2H3;3-4,6H,5H2,1H3;3-5H,1H3
• InChIKey: HZKBJEZQBJUOMJ-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 358.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.62
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid?

The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid (CID 158632800) is 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(-c2ccc(O)cn2)n(C)n1.Cc1cc(-c2ccc(OCc3ccccc3)cn2)n(C)n1.Cc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)n(C)n1.[C-]#[N+]c1ccc(-c2cc(C(=O)O)nn2C)nc1.[C-]#[N+]c1ccc(-c2cc(C)nn2C)nc1.[C-]#[N+]c1ccc(C(=O)CC(C)=O)nc1.[C-]#[N+]c1ccc(C(C)=O)nc1.

What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid?

The InChIKey is HZKBJEZQBJUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C11H10F3N3O3S.C11H8N4O2.C11H10N4.C10H11N3O.C10H8N2O2.C8H6N2O/c1-13-10-17(20(2)19-13)16-9-8-15(11-18-16)21-12-14-6-4-3-5-7-14;1-7-5-10(17(2)16-7)9-4-3-8(6-15-9)20-21(18,19)11(12,13)14;1-12-7-3-4-8(13-6-7)10-5-9(11(16)17)14-15(10)2;1-8-6-11(15(3)14-8)10-5-4-9(12-2)7-13-10;1-7-5-10(13(2)12-7)9-4-3-8(14)6-11-9;1-7(13)5-10(14)9-4-3-8(11-2)6-12-9;1-6(11)8-4-3-7(9-2)5-10-8/h3-11H,12H2,1-2H3;3-6H,1-2H3;3-6H,2H3,(H,16,17);4-7H,1,3H3;3-6,14H,1-2H3;3-4,6H,5H2,1H3;3-5H,1H3.

What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid?

2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 1550.62 g/mol, XLogP of 14.59, 15 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylpyrazol-3-yl)-5-isocyanopyridine;2-(2,5-dimethylpyrazol-3-yl)-5-phenylmethoxypyridine;6-(2,5-dimethylpyrazol-3-yl)pyridin-3-ol;[6-(2,5-dimethylpyrazol-3-yl)-3-pyridinyl] trifluoromethanesulfonate;1-(5-isocyano-2-pyridinyl)butane-1,3-dione;1-(5-isocyano-2-pyridinyl)ethanone;5-(5-isocyano-2-pyridinyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 158632800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).