sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride

C36H38Cl2N13NaO7 — CID 162235166

About sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride

sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride (PubChem CID 162235166) has the molecular formula C36H38Cl2N13NaO7 and a molecular weight of 858.68 g/mol. Its IUPAC name is sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride
• PubChem CID: 162235166
• Molecular Formula: C36H38Cl2N13NaO7
• Molecular Weight: 858.68 g/mol
• Exact Mass: 857.23
• IUPAC Name: sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride
• SMILES: C.C#CC(=O)OC.Cl.N#CCN.O=N[O-].[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1cc(C(=O)OC)n[nH]1.[Na+]
• InChI: InChI=1S/C23H20ClN7O.C6H5N3O2.C4H4O2.C2H4N2.CH4.ClH.HNO2.Na/c1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)31(30-20)12-15-4-5-19-16(7-15)8-17(24)10-27-19;1-7-5-3-4(8-9-5)6(10)11-2;1-3-4(5)6-2;3-1-2-4;;;2-1-3;/h4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32);3H,2H3,(H,8,9);1H,2H3;1,3H2;1H4;1H;(H,2,3);/q;;;;;;;+1/p-1
• InChIKey: ZRWQBOVLFVWDAV-UHFFFAOYSA-M
• XLogP: 2.53
• TPSA: 291.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.68
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride?

The IUPAC name of sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride (CID 162235166) is sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride.

What is the SMILES notation for sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride?

The canonical SMILES for sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride is C.C#CC(=O)OC.Cl.N#CCN.O=N[O-].[C-]#[N+]c1cc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1.[C-]#[N+]c1cc(C(=O)OC)n[nH]1.[Na+].

What is the InChIKey of sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride?

The InChIKey is ZRWQBOVLFVWDAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClN7O.C6H5N3O2.C4H4O2.C2H4N2.CH4.ClH.HNO2.Na/c1-13-6-21(25)29-14(2)18(13)11-28-23(32)20-9-22(26-3)31(30-20)12-15-4-5-19-16(7-15)8-17(24)10-27-19;1-7-5-3-4(8-9-5)6(10)11-2;1-3-4(5)6-2;3-1-2-4;;;2-1-3;/h4-10H,11-12H2,1-2H3,(H2,25,29)(H,28,32);3H,2H3,(H,8,9);1H,2H3;1,3H2;1H4;1H;(H,2,3);/q;;;;;;;+1/p-1.

What are the key properties of sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride?

sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride has a molecular weight of 858.68 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-aminoacetonitrile;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyanopyrazole-3-carboxamide;methane;methyl 5-isocyano-1H-pyrazole-3-carboxylate;methyl prop-2-ynoate;nitrite;hydrochloride is sourced from PubChem (CID 162235166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).