4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C61H65BBr2F4N12O9 — CID 159186221

About 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 159186221) has the molecular formula C61H65BBr2F4N12O9 and a molecular weight of 1356.88 g/mol. Its IUPAC name is 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 159186221
• Molecular Formula: C61H65BBr2F4N12O9
• Molecular Weight: 1356.88 g/mol
• Exact Mass: 1354.34
• IUPAC Name: 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.COC(=O)c1cc(Br)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C)c1.Cn1cc(Br)cn1
• InChI: InChI=1S/C21H21FN8O.C15H20BFO4.C12H11FN2O2.C9H8BrFO2.C4H5BrN2/c1-12(2)30-20(26-27-28-30)18-6-5-7-19(24-18)25-21(31)16-9-15(13(3)8-17(16)22)14-10-23-29(4)11-14;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-7-3-11(13)10(12(16)17)4-9(7)8-5-14-15(2)6-8;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-7-3-4(5)2-6-7/h5-12H,1-4H3,(H,24,25,31);7-8H,1-6H3;3-6H,1-2H3,(H,16,17);3-4H,1-2H3;2-3H,1H3
• InChIKey: KNNFVNGCDBRUBA-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 247.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.88
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 159186221) is 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.COC(=O)c1cc(Br)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C)c1.Cn1cc(Br)cn1.

What is the InChIKey of 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is KNNFVNGCDBRUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O.C15H20BFO4.C12H11FN2O2.C9H8BrFO2.C4H5BrN2/c1-12(2)30-20(26-27-28-30)18-6-5-7-19(24-18)25-21(31)16-9-15(13(3)8-17(16)22)14-10-23-29(4)11-14;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-7-3-11(13)10(12(16)17)4-9(7)8-5-14-15(2)6-8;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-7-3-4(5)2-6-7/h5-12H,1-4H3,(H,24,25,31);7-8H,1-6H3;3-6H,1-2H3,(H,16,17);3-4H,1-2H3;2-3H,1H3.

What are the key properties of 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1356.88 g/mol, XLogP of 11.73, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 159186221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).