3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C82H96BBrF4N20O8 — CID 165044552

About 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 165044552) has the molecular formula C82H96BBrF4N20O8 and a molecular weight of 1656.51 g/mol. Its IUPAC name is 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 165044552
• Molecular Formula: C82H96BBrF4N20O8
• Molecular Weight: 1656.51 g/mol
• Exact Mass: 1654.69
• IUPAC Name: 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: CC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1
• InChI: InChI=1S/2C23H25FN8O.C15H20BFO4.C15H17FN2O2.C6H9BrN2/c2*1-13(2)31-10-9-19(28-31)16-12-17(18(24)11-15(16)5)23(33)26-21-8-6-7-20(25-21)22-27-29-30-32(22)14(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-5(2)9-4-3-6(7)8-9/h2*6-14H,1-5H3,(H,25,26,33);7-8H,1-6H3;5-9H,1-4H3;3-5H,1-2H3
• InChIKey: ORGIWHXMQALHMV-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 313.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.51
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 165044552) is 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

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

The canonical SMILES for 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccn(C(C)C)n1.

What is the InChIKey of 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is ORGIWHXMQALHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25FN8O.C15H20BFO4.C15H17FN2O2.C6H9BrN2/c2*1-13(2)31-10-9-19(28-31)16-12-17(18(24)11-15(16)5)23(33)26-21-8-6-7-20(25-21)22-27-29-30-32(22)14(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-5(2)9-4-3-6(7)8-9/h2*6-14H,1-5H3,(H,25,26,33);7-8H,1-6H3;5-9H,1-4H3;3-5H,1-2H3.

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

3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1656.51 g/mol, XLogP of 16.73, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-propan-2-ylpyrazole;bis(2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 165044552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).