sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide

C42H31Cl2F14N6NaO5 — CID 158153379

About sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide

sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide (PubChem CID 158153379) has the molecular formula C42H31Cl2F14N6NaO5 and a molecular weight of 1059.61 g/mol. Its IUPAC name is sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide
• PubChem CID: 158153379
• Molecular Formula: C42H31Cl2F14N6NaO5
• Molecular Weight: 1059.61 g/mol
• Exact Mass: 1058.14
• IUPAC Name: sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide
• SMILES: CCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.[Na+].[OH-]
• InChI: InChI=1S/C22H17ClF7N3O2.C20H13ClF7N3O2.Na.H2O/c1-4-35-19(34)16-7-15(9-31-18(16)23)33-10-13(8-32-33)17-11(2)5-14(6-12(17)3)20(24,21(25,26)27)22(28,29)30;1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13;;/h5-10H,4H2,1-3H3;3-8H,1-2H3,(H,32,33);;1H2/q;;+1;/p-1
• InChIKey: FVJVFDNSOUFVCT-UHFFFAOYSA-M
• XLogP: 9.69
• TPSA: 155.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.61
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide?

The IUPAC name of sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide (CID 158153379) is sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide.

What is the SMILES notation for sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide?

The canonical SMILES for sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide is CCOC(=O)c1cc(-n2cc(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)cn2)cnc1Cl.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.[Na+].[OH-].

What is the InChIKey of sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide?

The InChIKey is FVJVFDNSOUFVCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17ClF7N3O2.C20H13ClF7N3O2.Na.H2O/c1-4-35-19(34)16-7-15(9-31-18(16)23)33-10-13(8-32-33)17-11(2)5-14(6-12(17)3)20(24,21(25,26)27)22(28,29)30;1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13;;/h5-10H,4H2,1-3H3;3-8H,1-2H3,(H,32,33);;1H2/q;;+1;/p-1.

What are the key properties of sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide?

sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide has a molecular weight of 1059.61 g/mol, XLogP of 9.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 158153379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).