N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C23H17BrCl2N6O2 — CID 19482172

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19482172) has the molecular formula C23H17BrCl2N6O2 and a molecular weight of 560.24 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19482172
• Molecular Formula: C23H17BrCl2N6O2
• Molecular Weight: 560.24 g/mol
• Exact Mass: 558.00
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: Cc1nn(CC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c2nccc(-c3ccco3)c12
• InChI: InChI=1S/C23H17BrCl2N6O2/c1-13-21-15(19-3-2-8-34-19)6-7-27-23(21)32(29-13)12-20(33)28-22-16(24)11-31(30-22)10-14-4-5-17(25)18(26)9-14/h2-9,11H,10,12H2,1H3,(H,28,30,33)
• InChIKey: ROGOTWMPKNFMGX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.24
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19482172) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c2nccc(-c3ccco3)c12.

What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The InChIKey is ROGOTWMPKNFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N6O2/c1-13-21-15(19-3-2-8-34-19)6-7-27-23(21)32(29-13)12-20(33)28-22-16(24)11-31(30-22)10-14-4-5-17(25)18(26)9-14/h2-9,11H,10,12H2,1H3,(H,28,30,33).

What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 560.24 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19482172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).