sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide

C31H39Br3N7NaO5 — CID 161483470

About sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide

sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide (PubChem CID 161483470) has the molecular formula C31H39Br3N7NaO5 and a molecular weight of 852.40 g/mol. Its IUPAC name is sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide
• PubChem CID: 161483470
• Molecular Formula: C31H39Br3N7NaO5
• Molecular Weight: 852.40 g/mol
• Exact Mass: 849.05
• IUPAC Name: sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide
• SMILES: NCCCCO.OCCCBr.[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1.[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(CCCO)c1N.[Na+].[OH-]
• InChI: InChI=1S/C13H13BrN4O.C11H7BrN2O.C4H11NO.C3H7BrO.Na.H2O/c1-16-12-11(9-3-5-10(14)6-4-9)17-18(13(12)15)7-2-8-19;1-14-10(7-13)11(15-2)8-3-5-9(12)6-4-8;5-3-1-2-4-6;4-2-1-3-5;;/h3-6,19H,2,7-8,15H2;3-6H,2H3;6H,1-5H2;5H,1-3H2;;1H2/q;;;;+1;/p-1/b;11-10+
• InChIKey: WERAGXKXHCJDET-MOWUYHGRSA-M
• XLogP: 3.34
• TPSA: 202.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	852.40
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide?

The IUPAC name of sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide (CID 161483470) is sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide.

What is the SMILES notation for sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide?

The canonical SMILES for sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide is NCCCCO.OCCCBr.[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1.[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(CCCO)c1N.[Na+].[OH-].

What is the InChIKey of sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide?

The InChIKey is WERAGXKXHCJDET-MOWUYHGRSA-M. The full InChI is InChI=1S/C13H13BrN4O.C11H7BrN2O.C4H11NO.C3H7BrO.Na.H2O/c1-16-12-11(9-3-5-10(14)6-4-9)17-18(13(12)15)7-2-8-19;1-14-10(7-13)11(15-2)8-3-5-9(12)6-4-8;5-3-1-2-4-6;4-2-1-3-5;;/h3-6,19H,2,7-8,15H2;3-6H,2H3;6H,1-5H2;5H,1-3H2;;1H2/q;;;;+1;/p-1/b;11-10+;;;;.

What are the key properties of sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide?

sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide has a molecular weight of 852.40 g/mol, XLogP of 3.34, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide is sourced from PubChem (CID 161483470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).