5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid

C70H78BBrN20O12 — CID 164999282

About 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid

5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid (PubChem CID 164999282) has the molecular formula C70H78BBrN20O12 and a molecular weight of 1482.24 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid
• PubChem CID: 164999282
• Molecular Formula: C70H78BBrN20O12
• Molecular Weight: 1482.24 g/mol
• Exact Mass: 1480.54
• IUPAC Name: 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid
• SMILES: COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)O.COc1cc(C)c(Br)cc1C(=O)O.Cn1cc(B(O)O)cn1
• InChI: InChI=1S/2C22H24N8O2.C13H14N2O3.C9H9BrO3.C4H7BN2O2/c2*1-13(2)30-21(26-27-28-30)18-7-6-8-20(24-18)25-22(31)17-10-16(14(3)9-19(17)32-5)15-11-23-29(4)12-15;1-8-4-12(18-3)11(13(16)17)5-10(8)9-6-14-15(2)7-9;1-5-3-8(13-2)6(9(11)12)4-7(5)10;1-7-3-4(2-6-7)5(8)9/h2*6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17);3-4H,1-2H3,(H,11,12);2-3,8-9H,1H3
• InChIKey: HZUJIKRUJCOTLZ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 394.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.24
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid?

The IUPAC name of 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid (CID 164999282) is 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid.

What is the SMILES notation for 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid?

The canonical SMILES for 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid is COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)O.COc1cc(C)c(Br)cc1C(=O)O.Cn1cc(B(O)O)cn1.

What is the InChIKey of 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid?

The InChIKey is HZUJIKRUJCOTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N8O2.C13H14N2O3.C9H9BrO3.C4H7BN2O2/c2*1-13(2)30-21(26-27-28-30)18-7-6-8-20(24-18)25-22(31)17-10-16(14(3)9-19(17)32-5)15-11-23-29(4)12-15;1-8-4-12(18-3)11(13(16)17)5-10(8)9-6-14-15(2)7-9;1-5-3-8(13-2)6(9(11)12)4-7(5)10;1-7-3-4(2-6-7)5(8)9/h2*6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17);3-4H,1-2H3,(H,11,12);2-3,8-9H,1H3.

What are the key properties of 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid?

5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid has a molecular weight of 1482.24 g/mol, XLogP of 9.24, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);(1-methylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 164999282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).