3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate

C₄₂H₄₂BrCl₃FN₁₁O₅ — CID 157421169

About 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate

3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate (PubChem CID 157421169) has the molecular formula C₄₂H₄₂BrCl₃FN₁₁O₅ and a molecular weight of 986.13 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
• PubChem CID: 157421169
• Molecular Formula: C₄₂H₄₂BrCl₃FN₁₁O₅
• Molecular Weight: 986.13 g/mol
• Exact Mass: 983.16
• IUPAC Name: 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cc(Cl)cnc2C)n(C)n1.CCOC(=O)c1ccn(C)n1.Cc1ncc(Cl)cc1-c1cc(C(=O)Nc2ccncc2F)nn1C.Cc1ncc(Cl)cc1Br
• InChI: InChI=1S/C16H13ClFN5O.C13H14ClN3O2.C7H10N2O2.C6H5BrClN/c1-9-11(5-10(17)7-20-9)15-6-14(22-23(15)2)16(24)21-13-3-4-19-8-12(13)18;1-4-19-13(18)11-6-12(17(3)16-11)10-5-9(14)7-15-8(10)2;1-3-11-7(10)6-4-5-9(2)8-6;1-4-6(7)2-5(8)3-9-4/h3-8H,1-2H3,(H,19,21,24);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3;2-3H,1H3
• InChIKey: BPKPBFDXMRKQBK-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 186.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.13
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?

The IUPAC name of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate (CID 157421169) is 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate.

What is the SMILES notation for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?

The canonical SMILES for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(Cl)cnc2C)n(C)n1.CCOC(=O)c1ccn(C)n1.Cc1ncc(Cl)cc1-c1cc(C(=O)Nc2ccncc2F)nn1C.Cc1ncc(Cl)cc1Br.

What is the InChIKey of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?

The InChIKey is BPKPBFDXMRKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O.C13H14ClN3O2.C7H10N2O2.C6H5BrClN/c1-9-11(5-10(17)7-20-9)15-6-14(22-23(15)2)16(24)21-13-3-4-19-8-12(13)18;1-4-19-13(18)11-6-12(17(3)16-11)10-5-9(14)7-15-8(10)2;1-3-11-7(10)6-4-5-9(2)8-6;1-4-6(7)2-5(8)3-9-4/h3-8H,1-2H3,(H,19,21,24);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3;2-3H,1H3.

What are the key properties of 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate?

3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate has a molecular weight of 986.13 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 157421169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157421169 — identifiers, structure, computed properties (public domain)

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