sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide

C70H76F8N19NaO13 — CID 160593679

About sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide

sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide (PubChem CID 160593679) has the molecular formula C70H76F8N19NaO13 and a molecular weight of 1566.47 g/mol. Its IUPAC name is sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide
• PubChem CID: 160593679
• Molecular Formula: C70H76F8N19NaO13
• Molecular Weight: 1566.47 g/mol
• Exact Mass: 1565.56
• IUPAC Name: sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide
• SMILES: CCOC(=O)CC(C)=O.CCOC(=O)c1cc2c(C)nn(C)c2nc1C.Cc1nc2c(cc1C(=O)NC(=O)Nc1ccc(F)c(C(F)(F)F)c1)c(C)nn2C.Cc1nc2c(cc1C(=O)O)c(C)nn2C.Cc1nc2c(cc1C(N)=O)c(C)nn2C.Cc1nn(C)c(N)c1C=O.O=C=Nc1ccc(F)c(C(F)(F)F)c1.[Na+].[OH-]
• InChI: InChI=1S/C18H15F4N5O2.C12H15N3O2.C10H12N4O.C10H11N3O2.C8H3F4NO.C6H9N3O.C6H10O3.Na.H2O/c1-8-12(7-11-9(2)26-27(3)15(11)23-8)16(28)25-17(29)24-10-4-5-14(19)13(6-10)18(20,21)22;1-5-17-12(16)10-6-9-8(3)14-15(4)11(9)13-7(10)2;1-5-7(9(11)15)4-8-6(2)13-14(3)10(8)12-5;1-5-8(10(14)15)4-7-6(2)12-13(3)9(7)11-5;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-4-5(3-10)6(7)9(2)8-4;1-3-9-6(8)4-5(2)7;;/h4-7H,1-3H3,(H2,24,25,28,29);6H,5H2,1-4H3;4H,1-3H3,(H2,11,15);4H,1-3H3,(H,14,15);1-3H;3H,7H2,1-2H3;3-4H2,1-2H3;;1H2/q;;;;;;;+1;/p-1
• InChIKey: RDISRPOLTKATAJ-UHFFFAOYSA-M
• XLogP: 7.72
• TPSA: 451.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.47
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide?

The IUPAC name of sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide (CID 160593679) is sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide?

The canonical SMILES for sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide is CCOC(=O)CC(C)=O.CCOC(=O)c1cc2c(C)nn(C)c2nc1C.Cc1nc2c(cc1C(=O)NC(=O)Nc1ccc(F)c(C(F)(F)F)c1)c(C)nn2C.Cc1nc2c(cc1C(=O)O)c(C)nn2C.Cc1nc2c(cc1C(N)=O)c(C)nn2C.Cc1nn(C)c(N)c1C=O.O=C=Nc1ccc(F)c(C(F)(F)F)c1.[Na+].[OH-].

What is the InChIKey of sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide?

The InChIKey is RDISRPOLTKATAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15F4N5O2.C12H15N3O2.C10H12N4O.C10H11N3O2.C8H3F4NO.C6H9N3O.C6H10O3.Na.H2O/c1-8-12(7-11-9(2)26-27(3)15(11)23-8)16(28)25-17(29)24-10-4-5-14(19)13(6-10)18(20,21)22;1-5-17-12(16)10-6-9-8(3)14-15(4)11(9)13-7(10)2;1-5-7(9(11)15)4-8-6(2)13-14(3)10(8)12-5;1-5-8(10(14)15)4-7-6(2)12-13(3)9(7)11-5;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12;1-4-5(3-10)6(7)9(2)8-4;1-3-9-6(8)4-5(2)7;;/h4-7H,1-3H3,(H2,24,25,28,29);6H,5H2,1-4H3;4H,1-3H3,(H2,11,15);4H,1-3H3,(H,14,15);1-3H;3H,7H2,1-2H3;3-4H2,1-2H3;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide?

sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide has a molecular weight of 1566.47 g/mol, XLogP of 7.72, 11 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-amino-1,3-dimethylpyrazole-4-carbaldehyde;ethyl 3-oxobutanoate;ethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;hydroxide is sourced from PubChem (CID 160593679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).