sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate

C46H31Cl4N12NaO6 — CID 158338362

About sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate

sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate (PubChem CID 158338362) has the molecular formula C46H31Cl4N12NaO6 and a molecular weight of 1012.63 g/mol. Its IUPAC name is sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate
• PubChem CID: 158338362
• Molecular Formula: C46H31Cl4N12NaO6
• Molecular Weight: 1012.63 g/mol
• Exact Mass: 1010.11
• IUPAC Name: sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate
• SMILES: ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)O)nn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1cc(C(=O)OC)n[nH]1.[H-].[Na+]
• InChI: InChI=1S/2C15H9ClN4O2.C10H7Cl2N.C6H5N3O2.Na.H/c1-17-14-6-13(15(21)22)19-20(14)8-9-2-3-12-10(4-9)5-11(16)7-18-12;16-11-4-10-3-9(1-2-13(10)18-7-11)8-20-14(15(21)22)5-12(6-17)19-20;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-7-5-3-4(8-9-5)6(10)11-2;;/h2-7H,8H2,(H,21,22);1-5,7H,8H2,(H,21,22);1-4,6H,5H2;3H,2H3,(H,8,9);;/q;;;;+1;-1
• InChIKey: UQMFVIAFUPZNES-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 236.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate?

The IUPAC name of sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate (CID 158338362) is sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate.

What is the SMILES notation for sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate?

The canonical SMILES for sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate is ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cc(C(=O)O)n(Cc2ccc3ncc(Cl)cc3c2)n1.[C-]#[N+]c1cc(C(=O)O)nn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1cc(C(=O)OC)n[nH]1.[H-].[Na+].

What is the InChIKey of sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate?

The InChIKey is UQMFVIAFUPZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9ClN4O2.C10H7Cl2N.C6H5N3O2.Na.H/c1-17-14-6-13(15(21)22)19-20(14)8-9-2-3-12-10(4-9)5-11(16)7-18-12;16-11-4-10-3-9(1-2-13(10)18-7-11)8-20-14(15(21)22)5-12(6-17)19-20;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-7-5-3-4(8-9-5)6(10)11-2;;/h2-7H,8H2,(H,21,22);1-5,7H,8H2,(H,21,22);1-4,6H,5H2;3H,2H3,(H,8,9);;/q;;;;+1;-1.

What are the key properties of sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate?

sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate has a molecular weight of 1012.63 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxylic acid;hydride;methyl 5-isocyano-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 158338362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).