2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride

C39H44Cl3IN14O10S2 — CID 159926663

About 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride

2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride (PubChem CID 159926663) has the molecular formula C39H44Cl3IN14O10S2 and a molecular weight of 1166.27 g/mol. Its IUPAC name is 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride.

Molecular Properties

• Compound Name: 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride
• PubChem CID: 159926663
• Molecular Formula: C39H44Cl3IN14O10S2
• Molecular Weight: 1166.27 g/mol
• Exact Mass: 1164.09
• IUPAC Name: 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride
• SMILES: CCOc1nn2ccccc2c1N.CCOc1nn2ccccc2c1[N+](=O)[O-].CS(=O)(=O)c1nn2ccccc2c1[N+](=O)[O-].CSc1nn2ccccc2c1[N+](=O)[O-].Cl.Cl.Cl.N[n+]1ccccc1.[I-]
• InChI: InChI=1S/C9H9N3O3.C9H11N3O.C8H7N3O4S.C8H7N3O2S.C5H7N2.3ClH.HI/c1-2-15-9-8(12(13)14)7-5-3-4-6-11(7)10-9;1-2-13-9-8(10)7-5-3-4-6-12(7)11-9;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;;;;/h3-6H,2H2,1H3;3-6H,2,10H2,1H3;2-5H,1H3;2-5H,1H3;1-5H,6H2;4*1H/q;;;;+1;;;;/p-1
• InChIKey: RBOQVCFEEJLSLK-UHFFFAOYSA-M
• XLogP: 3.52
• TPSA: 307.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.27
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride?

The IUPAC name of 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride (CID 159926663) is 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride.

What is the SMILES notation for 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride?

The canonical SMILES for 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride is CCOc1nn2ccccc2c1N.CCOc1nn2ccccc2c1[N+](=O)[O-].CS(=O)(=O)c1nn2ccccc2c1[N+](=O)[O-].CSc1nn2ccccc2c1[N+](=O)[O-].Cl.Cl.Cl.N[n+]1ccccc1.[I-].

What is the InChIKey of 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride?

The InChIKey is RBOQVCFEEJLSLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N3O3.C9H11N3O.C8H7N3O4S.C8H7N3O2S.C5H7N2.3ClH.HI/c1-2-15-9-8(12(13)14)7-5-3-4-6-11(7)10-9;1-2-13-9-8(10)7-5-3-4-6-12(7)11-9;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;;;;/h3-6H,2H2,1H3;3-6H,2,10H2,1H3;2-5H,1H3;2-5H,1H3;1-5H,6H2;4*1H/q;;;;+1;;;;/p-1.

What are the key properties of 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride?

2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride has a molecular weight of 1166.27 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-nitropyrazolo[1,5-a]pyridine;2-ethoxypyrazolo[1,5-a]pyridin-3-amine;2-methylsulfanyl-3-nitropyrazolo[1,5-a]pyridine;2-methylsulfonyl-3-nitropyrazolo[1,5-a]pyridine;pyridin-1-ium-1-amine;iodide;trihydrochloride is sourced from PubChem (CID 159926663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).