6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

C20H13BrFN3O2 — CID 22548858

IUPAC6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1ccc(-c2[nH]nc3nc(-c4cc(Br)ccc4F)cc(C(=O)O)c23)cc1
InChIInChI=1S/C20H13BrFN3O2/c1-10-2-4-11(5-3-10)18-17-14(20(26)27)9-16(23-19(17)25-24-18)13-8-12(21)6-7-15(13)22/h2-9H,1H3,(H,26,27)(H,23,24,25)
InChIKeyMDOMRGRQBHRZLA-UHFFFAOYSA-N
MW426.25 g/mol
LogP5.20
Rot. Bonds3

About 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 22548858) has the molecular formula C20H13BrFN3O2 and a molecular weight of 426.25 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID22548858
Molecular FormulaC20H13BrFN3O2
Molecular Weight426.25 g/mol
Exact Mass425.02
IUPAC Name6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCc1ccc(-c2[nH]nc3nc(-c4cc(Br)ccc4F)cc(C(=O)O)c23)cc1
InChIInChI=1S/C20H13BrFN3O2/c1-10-2-4-11(5-3-10)18-17-14(20(26)27)9-16(23-19(17)25-24-18)13-8-12(21)6-7-15(13)22/h2-9H,1H3,(H,26,27)(H,23,24,25)
InChIKeyMDOMRGRQBHRZLA-UHFFFAOYSA-N
XLogP5.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.25
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-fluorophenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548814
6-(4-chlorophenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548743
6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548932
3-(4-methylphenyl)-6-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 126458786
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747
6-(2-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572703
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71821260
6-(2-ethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548883
6-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548804
6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 46245842
6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 136507976
6-(2,3-dihydroxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572693

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 22548858) is 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is Cc1ccc(-c2[nH]nc3nc(-c4cc(Br)ccc4F)cc(C(=O)O)c23)cc1.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is MDOMRGRQBHRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O2/c1-10-2-4-11(5-3-10)18-17-14(20(26)27)9-16(23-19(17)25-24-18)13-8-12(21)6-7-15(13)22/h2-9H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 426.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 22548858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).