sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide

C33H26Br2ClN8NaO4 — CID 157495432

About sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide

sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide (PubChem CID 157495432) has the molecular formula C33H26Br2ClN8NaO4 and a molecular weight of 816.87 g/mol. Its IUPAC name is sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide.

Molecular Properties

• Compound Name: sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide
• PubChem CID: 157495432
• Molecular Formula: C33H26Br2ClN8NaO4
• Molecular Weight: 816.87 g/mol
• Exact Mass: 814.00
• IUPAC Name: sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide
• SMILES: C.COC(=O)c1nn(-c2cc(Br)cc(CC#N)c2)c2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(CCl)c2)c2ncccc12.[C-]#N.[Na+]
• InChI: InChI=1S/C16H11BrN4O2.C15H11BrClN3O2.CN.CH4.Na/c1-23-16(22)14-13-3-2-6-19-15(13)21(20-14)12-8-10(4-5-18)7-11(17)9-12;1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-2;;/h2-3,6-9H,4H2,1H3;2-7H,8H2,1H3;;1H4;/q;;-1;;+1
• InChIKey: UUMHSFSLZQHISU-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 161.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide?

The IUPAC name of sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide (CID 157495432) is sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide.

What is the SMILES notation for sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide?

The canonical SMILES for sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide is C.COC(=O)c1nn(-c2cc(Br)cc(CC#N)c2)c2ncccc12.COC(=O)c1nn(-c2cc(Br)cc(CCl)c2)c2ncccc12.[C-]#N.[Na+].

What is the InChIKey of sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide?

The InChIKey is UUMHSFSLZQHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O2.C15H11BrClN3O2.CN.CH4.Na/c1-23-16(22)14-13-3-2-6-19-15(13)21(20-14)12-8-10(4-5-18)7-11(17)9-12;1-22-15(21)13-12-3-2-4-18-14(12)20(19-13)11-6-9(8-17)5-10(16)7-11;1-2;;/h2-3,6-9H,4H2,1H3;2-7H,8H2,1H3;;1H4;/q;;-1;;+1.

What are the key properties of sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide?

sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide has a molecular weight of 816.87 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;methyl 1-[3-bromo-5-(chloromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-bromo-5-(cyanomethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;cyanide is sourced from PubChem (CID 157495432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).