2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride

C₃₉H₄₃Cl₂IN₁₄O₁₂S₂ — CID 158041093

About 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride

2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride (PubChem CID 158041093) has the molecular formula C₃₉H₄₃Cl₂IN₁₄O₁₂S₂ and a molecular weight of 1161.80 g/mol. Its IUPAC name is 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride
• PubChem CID: 158041093
• Molecular Formula: C₃₉H₄₃Cl₂IN₁₄O₁₂S₂
• Molecular Weight: 1161.80 g/mol
• Exact Mass: 1160.10
• IUPAC Name: 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride
• SMILES: CS(=O)(=O)c1nn2ccccc2c1[N+](=O)[O-].CSc1nn2ccccc2c1[N+](=O)[O-].Cl.Cl.N[n+]1ccccc1.Nc1c(OCCO)nn2ccccc12.O=[N+]([O-])c1c(OCCO)nn2ccccc12.[I-]
• InChI: InChI=1S/C9H9N3O4.C9H11N3O2.C8H7N3O4S.C8H7N3O2S.C5H7N2.2ClH.HI/c13-5-6-16-9-8(12(14)15)7-3-1-2-4-11(7)10-9;10-8-7-3-1-2-4-12(7)11-9(8)14-6-5-13;1-16(14,15)8-7(11(12)13)6-4-2-3-5-10(6)9-8;1-14-8-7(11(12)13)6-4-2-3-5-10(6)9-8;6-7-4-2-1-3-5-7;;;/h1-4,13H,5-6H2;1-4,13H,5-6,10H2;2-5H,1H3;2-5H,1H3;1-5H,6H2;3*1H/q;;;;+1;;;/p-1
• InChIKey: JSGRHFAIDZVEIJ-UHFFFAOYSA-M
• XLogP: 1.05
• TPSA: 347.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.80
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride?

The IUPAC name of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride (CID 158041093) is 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride.

What is the SMILES notation for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride?

The canonical SMILES for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride is CS(=O)(=O)c1nn2ccccc2c1[N+](=O)[O-].CSc1nn2ccccc2c1[N+](=O)[O-].Cl.Cl.N[n+]1ccccc1.Nc1c(OCCO)nn2ccccc12.O=[N+]([O-])c1c(OCCO)nn2ccccc12.[I-].

What is the InChIKey of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride?

The InChIKey is JSGRHFAIDZVEIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N3O4.C9H11N3O2.C8H7N3O4S.C8H7N3O2S.C5H7N2.2ClH.HI/c13-5-6-16-9-8(12(14)15)7-3-1-2-4-11(7)10-9;10-8-7-3-1-2-4-12(7)11-9(8)14-6-5-13;1-16(14,15)8-7(11(12)13)6-4-2-3-5-10(6)9-8;1-14-8-7(11(12)13)6-4-2-3-5-10(6)9-8;6-7-4-2-1-3-5-7;;;/h1-4,13H,5-6H2;1-4,13H,5-6,10H2;2-5H,1H3;2-5H,1H3;1-5H,6H2;3*1H/q;;;;+1;;;/p-1.

What are the key properties of 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride?

2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride has a molecular weight of 1161.80 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopyrazolo[1,5-a]pyridin-2-yl)oxyethanol;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;2-(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxyethanol;pyridin-1-ium-1-amine;iodide;dihydrochloride is sourced from PubChem (CID 158041093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158041093 — identifiers, structure, computed properties (public domain)

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