Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
C51H43F2N15Na4O11S — CID 161499310
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
SMILESCOc1cccnc1-c1cnn(C)c1C(=O)[O-].Cc1ccnc(-c2cnn(C)c2C(=O)[O-])c1.Cc1csc(-c2cnn(C)c2C(=O)O)n1.Cn1ncc(-c2cc(F)ccn2)c1C(=O)[O-].Cn1ncc(-c2ccc(F)cn2)c1C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H11N3O3.C11H11N3O2.2C10H8FN3O2.C9H9N3O2S.4Na/c1-14-10(11(15)16)7(6-13-14)9-8(17-2)4-3-5-12-9;1-7-3-4-12-9(5-7)8-6-13-14(2)10(8)11(15)16;1-14-9(10(15)16)7(5-13-14)8-4-6(11)2-3-12-8;1-14-9(10(15)16)7(5-13-14)8-3-2-6(11)4-12-8;1-5-4-15-8(11-5)6-3-10-12(2)7(6)9(13)14;;;;/h3-6H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);2*2-5H,1H3,(H,15,16);3-4H,1-2H3,(H,13,14);;;;/q;;;;;4*+1/p-4
InChIKeyWGPXJCLZLKZLNG-UHFFFAOYSA-J
MW1204.02 g/mol
LogP-10.46
Rot. Bonds11
About Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (PubChem CID 161499310) has the molecular formula C51H43F2N15Na4O11S and a molecular weight of 1204.02 g/mol. Its IUPAC name is tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.
Molecular Properties
| Compound Name | Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid |
|---|---|
| PubChem CID | 161499310 |
| Molecular Formula | C51H43F2N15Na4O11S |
| Molecular Weight | 1204.02 g/mol |
| Exact Mass | 1203.25 |
| IUPAC Name | tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid |
| SMILES | COc1cccnc1-c1cnn(C)c1C(=O)[O-].Cc1ccnc(-c2cnn(C)c2C(=O)[O-])c1.Cc1csc(-c2cnn(C)c2C(=O)O)n1.Cn1ncc(-c2cc(F)ccn2)c1C(=O)[O-].Cn1ncc(-c2ccc(F)cn2)c1C(=O)[O-].[Na+].[Na+].[Na+].[Na+] |
| InChI | InChI=1S/C11H11N3O3.C11H11N3O2.2C10H8FN3O2.C9H9N3O2S.4Na/c1-14-10(11(15)16)7(6-13-14)9-8(17-2)4-3-5-12-9;1-7-3-4-12-9(5-7)8-6-13-14(2)10(8)11(15)16;1-14-9(10(15)16)7(5-13-14)8-4-6(11)2-3-12-8;1-14-9(10(15)16)7(5-13-14)8-3-2-6(11)4-12-8;1-5-4-15-8(11-5)6-3-10-12(2)7(6)9(13)14;;;;/h3-6H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);2*2-5H,1H3,(H,15,16);3-4H,1-2H3,(H,13,14);;;;/q;;;;;4*+1/p-4 |
| InChIKey | WGPXJCLZLKZLNG-UHFFFAOYSA-J |
| XLogP | -10.46 |
| TPSA | 360.60 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1204.02 |
| LogP ≤ 5 | -10.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The IUPAC name of Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (CID 161499310) is tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is COc1cccnc1-c1cnn(C)c1C(=O)[O-].Cc1ccnc(-c2cnn(C)c2C(=O)[O-])c1.Cc1csc(-c2cnn(C)c2C(=O)O)n1.Cn1ncc(-c2cc(F)ccn2)c1C(=O)[O-].Cn1ncc(-c2ccc(F)cn2)c1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
The InChIKey is WGPXJCLZLKZLNG-UHFFFAOYSA-J. The full InChI is InChI=1S/C11H11N3O3.C11H11N3O2.2C10H8FN3O2.C9H9N3O2S.4Na/c1-14-10(11(15)16)7(6-13-14)9-8(17-2)4-3-5-12-9;1-7-3-4-12-9(5-7)8-6-13-14(2)10(8)11(15)16;1-14-9(10(15)16)7(5-13-14)8-4-6(11)2-3-12-8;1-14-9(10(15)16)7(5-13-14)8-3-2-6(11)4-12-8;1-5-4-15-8(11-5)6-3-10-12(2)7(6)9(13)14;;;;/h3-6H,1-2H3,(H,15,16);3-6H,1-2H3,(H,15,16);2*2-5H,1H3,(H,15,16);3-4H,1-2H3,(H,13,14);;;;/q;;;;;4*+1/p-4.
What are the key properties of Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?
Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 1204.02 g/mol, XLogP of -10.46, 11 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Tetrasodium;4-(4-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylate;4-(3-methoxy-2-pyridinyl)-1-methylpyrazole-5-carboxylate;1-methyl-4-(4-methyl-2-pyridinyl)pyrazole-5-carboxylate;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 161499310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161499310 — identifiers, structure, computed properties (public domain)
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