sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide

C79H83Cl3IN20NaO15S — CID 158423478

About sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide

sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide (PubChem CID 158423478) has the molecular formula C79H83Cl3IN20NaO15S and a molecular weight of 1840.98 g/mol. Its IUPAC name is sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide
• PubChem CID: 158423478
• Molecular Formula: C79H83Cl3IN20NaO15S
• Molecular Weight: 1840.98 g/mol
• Exact Mass: 1838.41
• IUPAC Name: sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(-c2ccccc2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(-c2ccccc2)cc1C(=O)Cl.COc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(-c2ccccc2)cc1C(=O)O.Ic1ccccc1.O=S(Cl)Cl.[Na+].[OH-]
• InChI: InChI=1S/C21H21N7O2.C13H14N2O3.C11H9ClN2O2.C11H10N2O3.C10H13N5.C7H10N2O3.C6H5I.Cl2OS.Na.H2O/c1-14(2)27-13-22-25-19(27)17-10-7-11-18(23-17)24-20(29)16-12-28(26-21(16)30-3)15-8-5-4-6-9-15;1-3-18-13(16)11-9-15(14-12(11)17-2)10-7-5-4-6-8-10;1-16-11-9(10(12)15)7-14(13-11)8-5-3-2-4-6-8;1-16-10-9(11(14)15)7-13(12-10)8-5-3-2-4-6-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-3-12-7(10)5-4-8-9-6(5)11-2;7-6-4-2-1-3-5-6;1-4(2)3;;/h4-14H,1-3H3,(H,23,24,29);4-9H,3H2,1-2H3;2-7H,1H3;2-7H,1H3,(H,14,15);3-7H,1-2H3,(H2,11,13);4H,3H2,1-2H3,(H,8,9);1-5H;;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: HATPCVZKZLCUBH-UHFFFAOYSA-M
• XLogP: 11.52
• TPSA: 442.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.98
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide?

The IUPAC name of sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide (CID 158423478) is sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide.

What is the SMILES notation for sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide?

The canonical SMILES for sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide is CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(-c2ccccc2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(-c2ccccc2)cc1C(=O)Cl.COc1nn(-c2ccccc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(-c2ccccc2)cc1C(=O)O.Ic1ccccc1.O=S(Cl)Cl.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide?

The InChIKey is HATPCVZKZLCUBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N7O2.C13H14N2O3.C11H9ClN2O2.C11H10N2O3.C10H13N5.C7H10N2O3.C6H5I.Cl2OS.Na.H2O/c1-14(2)27-13-22-25-19(27)17-10-7-11-18(23-17)24-20(29)16-12-28(26-21(16)30-3)15-8-5-4-6-9-15;1-3-18-13(16)11-9-15(14-12(11)17-2)10-7-5-4-6-8-10;1-16-11-9(10(12)15)7-14(13-11)8-5-3-2-4-6-8;1-16-10-9(11(14)15)7-13(12-10)8-5-3-2-4-6-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-3-12-7(10)5-4-8-9-6(5)11-2;7-6-4-2-1-3-5-6;1-4(2)3;;/h4-14H,1-3H3,(H,23,24,29);4-9H,3H2,1-2H3;2-7H,1H3;2-7H,1H3,(H,14,15);3-7H,1-2H3,(H2,11,13);4H,3H2,1-2H3,(H,8,9);1-5H;;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide?

sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide has a molecular weight of 1840.98 g/mol, XLogP of 11.52, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 3-methoxy-1-phenylpyrazole-4-carboxylate;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;iodobenzene;3-methoxy-1-phenyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide;3-methoxy-1-phenylpyrazole-4-carbonyl chloride;3-methoxy-1-phenylpyrazole-4-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;hydroxide is sourced from PubChem (CID 158423478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).