5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid

C68H55BBr2F4N16O3 — CID 159949740

About 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid

5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid (PubChem CID 159949740) has the molecular formula C68H55BBr2F4N16O3 and a molecular weight of 1390.91 g/mol. Its IUPAC name is 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid
• PubChem CID: 159949740
• Molecular Formula: C68H55BBr2F4N16O3
• Molecular Weight: 1390.91 g/mol
• Exact Mass: 1388.30
• IUPAC Name: 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid
• SMILES: CC(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3-c3ccncc3)ccc2n1.Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccncc1.Cn1nc(-c2ccc(F)cc2)cc1-c1ccncc1.Cn1nc(-c2ccc(F)cc2)cc1Br.OB(O)c1ccncc1
• InChI: InChI=1S/C23H18FN7O.C15H11BrFN3.C15H12FN3.C10H8BrFN2.C5H6BNO2/c1-14(32)26-19-13-31-20(27-19)8-7-18(28-31)21-22(15-3-5-17(24)6-4-15)29-30(2)23(21)16-9-11-25-12-10-16;1-20-15(11-6-8-18-9-7-11)13(16)14(19-20)10-2-4-12(17)5-3-10;1-19-15(12-6-8-17-9-7-12)10-14(18-19)11-2-4-13(16)5-3-11;1-14-10(11)6-9(13-14)7-2-4-8(12)5-3-7;8-6(9)5-1-3-7-4-2-5/h3-13H,1-2H3,(H,26,32);2-9H,1H3;2-10H,1H3;2-6H,1H3;1-4,8-9H
• InChIKey: OBYLAHFFSXJZEU-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 222.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.91
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid?

The IUPAC name of 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid (CID 159949740) is 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid.

What is the SMILES notation for 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid?

The canonical SMILES for 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid is CC(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3-c3ccncc3)ccc2n1.Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccncc1.Cn1nc(-c2ccc(F)cc2)cc1-c1ccncc1.Cn1nc(-c2ccc(F)cc2)cc1Br.OB(O)c1ccncc1.

What is the InChIKey of 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid?

The InChIKey is OBYLAHFFSXJZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O.C15H11BrFN3.C15H12FN3.C10H8BrFN2.C5H6BNO2/c1-14(32)26-19-13-31-20(27-19)8-7-18(28-31)21-22(15-3-5-17(24)6-4-15)29-30(2)23(21)16-9-11-25-12-10-16;1-20-15(11-6-8-18-9-7-11)13(16)14(19-20)10-2-4-12(17)5-3-10;1-19-15(12-6-8-17-9-7-12)10-14(18-19)11-2-4-13(16)5-3-11;1-14-10(11)6-9(13-14)7-2-4-8(12)5-3-7;8-6(9)5-1-3-7-4-2-5/h3-13H,1-2H3,(H,26,32);2-9H,1H3;2-10H,1H3;2-6H,1H3;1-4,8-9H.

What are the key properties of 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid?

5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid has a molecular weight of 1390.91 g/mol, XLogP of 13.05, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(4-fluorophenyl)-1-methylpyrazole;4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine;4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyridine;N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]acetamide;pyridin-4-ylboronic acid is sourced from PubChem (CID 159949740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).