Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile

C₅₆H₅₁F₂N₁₈NaO₁₀S — CID 158614120

About Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile

Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile (PubChem CID 158614120) has the molecular formula C₅₆H₅₁F₂N₁₈NaO₁₀S and a molecular weight of 1229.19 g/mol. Its IUPAC name is sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile
• PubChem CID: 158614120
• Molecular Formula: C₅₆H₅₁F₂N₁₈NaO₁₀S
• Molecular Weight: 1229.19 g/mol
• Exact Mass: 1228.36
• IUPAC Name: sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C)nc(-c2cnn(C)c2C(=O)[O-])c1.Cc1cnc(C)c(-c2cnn(C)c2C(=O)CO)n1.Cn1ncc(-c2nc(C(F)F)cs2)c1C(=O)O.Cn1ncc(-c2ncccc2C#N)c1C(=O)CO.Cn1ncc(-c2ncccc2C#N)c1C(=O)O.[Na+]
• InChI: InChI=1S/C12H14N4O2.C12H10N4O2.C12H13N3O2.C11H8N4O2.C9H7F2N3O2S.Na/c1-7-4-13-8(2)11(15-7)9-5-14-16(3)12(9)10(18)6-17;1-16-12(10(18)7-17)9(6-15-16)11-8(5-13)3-2-4-14-11;1-7-4-8(2)14-10(5-7)9-6-13-15(3)11(9)12(16)17;1-15-10(11(16)17)8(6-14-15)9-7(5-12)3-2-4-13-9;1-14-6(9(15)16)4(2-12-14)8-13-5(3-17-8)7(10)11;/h4-5,17H,6H2,1-3H3;2-4,6,17H,7H2,1H3;4-6H,1-3H3,(H,16,17);2-4,6H,1H3,(H,16,17);2-3,7H,1H3,(H,15,16);/q;;;;;+1/p-1
• InChIKey: HXENFUZLOVEHMP-UHFFFAOYSA-M
• XLogP: 1.90
• TPSA: 403.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.19
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile?

The IUPAC name of Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile (CID 158614120) is sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile.

What is the SMILES notation for Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile?

The canonical SMILES for Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile is Cc1cc(C)nc(-c2cnn(C)c2C(=O)[O-])c1.Cc1cnc(C)c(-c2cnn(C)c2C(=O)CO)n1.Cn1ncc(-c2nc(C(F)F)cs2)c1C(=O)O.Cn1ncc(-c2ncccc2C#N)c1C(=O)CO.Cn1ncc(-c2ncccc2C#N)c1C(=O)O.[Na+].

What is the InChIKey of Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile?

The InChIKey is HXENFUZLOVEHMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N4O2.C12H10N4O2.C12H13N3O2.C11H8N4O2.C9H7F2N3O2S.Na/c1-7-4-13-8(2)11(15-7)9-5-14-16(3)12(9)10(18)6-17;1-16-12(10(18)7-17)9(6-15-16)11-8(5-13)3-2-4-14-11;1-7-4-8(2)14-10(5-7)9-6-13-15(3)11(9)12(16)17;1-15-10(11(16)17)8(6-14-15)9-7(5-12)3-2-4-13-9;1-14-6(9(15)16)4(2-12-14)8-13-5(3-17-8)7(10)11;/h4-5,17H,6H2,1-3H3;2-4,6,17H,7H2,1H3;4-6H,1-3H3,(H,16,17);2-4,6H,1H3,(H,16,17);2-3,7H,1H3,(H,15,16);/q;;;;;+1/p-1.

What are the key properties of Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile?

Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile has a molecular weight of 1229.19 g/mol, XLogP of 1.90, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;4-(3-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-(3,6-dimethylpyrazin-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,6-dimethyl-2-pyridinyl)-1-methylpyrazole-5-carboxylate;2-[5-(2-hydroxyacetyl)-1-methylpyrazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158614120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158614120 — identifiers, structure, computed properties (public domain)

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