sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne

C57H59BCl3N12NaO12S3 — CID 158095265

About sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne

sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne (PubChem CID 158095265) has the molecular formula C57H59BCl3N12NaO12S3 and a molecular weight of 1340.53 g/mol. Its IUPAC name is sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne.

Molecular Properties

• Compound Name: sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne
• PubChem CID: 158095265
• Molecular Formula: C57H59BCl3N12NaO12S3
• Molecular Weight: 1340.53 g/mol
• Exact Mass: 1338.26
• IUPAC Name: sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne
• SMILES: C.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.CC(=O)O.CC(C(=O)Nc1cn(-c2cccnc2)nc1Cl)S(C)(=O)=O.CSC(C)C(=O)Nc1cn(-c2cccnc2)nc1Cl.CSC(C)C(=O)O.Nc1cn(-c2cccnc2)nc1Cl.O=BOO[O-].[Na+]
• InChI: InChI=1S/C12H13ClN4O3S.C12H13ClN4OS.C8H7ClN4.C7H4.C6H2.C5H4.C4H8O2S.C2H4O2.CH4.BHO4.Na/c1-8(21(2,19)20)12(18)15-10-7-17(16-11(10)13)9-4-3-5-14-6-9;1-8(19-2)12(18)15-10-7-17(16-11(10)13)9-4-3-5-14-6-9;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3(7-2)4(5)6;1-2(3)4;;2-1-4-5-3;/h3-8H,1-2H3,(H,15,18);3-8H,1-2H3,(H,15,18);1-5H,10H2;1H,2H3;1-2H;1H,2H3;3H,1-2H3,(H,5,6);1H3,(H,3,4);1H4;3H;/q;;;;;;;;;;+1/p-1
• InChIKey: DMDSACIIZIUXBU-UHFFFAOYSA-M
• XLogP: 3.68
• TPSA: 343.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne?

The IUPAC name of sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne (CID 158095265) is sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne.

What is the SMILES notation for sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne?

The canonical SMILES for sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne is C.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.CC(=O)O.CC(C(=O)Nc1cn(-c2cccnc2)nc1Cl)S(C)(=O)=O.CSC(C)C(=O)Nc1cn(-c2cccnc2)nc1Cl.CSC(C)C(=O)O.Nc1cn(-c2cccnc2)nc1Cl.O=BOO[O-].[Na+].

What is the InChIKey of sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne?

The InChIKey is DMDSACIIZIUXBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClN4O3S.C12H13ClN4OS.C8H7ClN4.C7H4.C6H2.C5H4.C4H8O2S.C2H4O2.CH4.BHO4.Na/c1-8(21(2,19)20)12(18)15-10-7-17(16-11(10)13)9-4-3-5-14-6-9;1-8(19-2)12(18)15-10-7-17(16-11(10)13)9-4-3-5-14-6-9;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3(7-2)4(5)6;1-2(3)4;;2-1-4-5-3;/h3-8H,1-2H3,(H,15,18);3-8H,1-2H3,(H,15,18);1-5H,10H2;1H,2H3;1-2H;1H,2H3;3H,1-2H3,(H,5,6);1H3,(H,3,4);1H4;3H;/q;;;;;;;;;;+1/p-1.

What are the key properties of sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne?

sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne has a molecular weight of 1340.53 g/mol, XLogP of 3.68, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;2-methylsulfanylpropanoic acid;oxidoperoxy(oxo)borane;penta-1,3-diyne is sourced from PubChem (CID 158095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).