6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

C21H16BrN3O2 — CID 22548932

IUPAC6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCc1ccc(-c2[nH]nc3nc(-c4cccc(Br)c4)cc(C(=O)O)c23)cc1
InChIInChI=1S/C21H16BrN3O2/c1-2-12-6-8-13(9-7-12)19-18-16(21(26)27)11-17(23-20(18)25-24-19)14-4-3-5-15(22)10-14/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyICLOXKIELCFJTK-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.32
Rot. Bonds4

About 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 22548932) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID22548932
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCc1ccc(-c2[nH]nc3nc(-c4cccc(Br)c4)cc(C(=O)O)c23)cc1
InChIInChI=1S/C21H16BrN3O2/c1-2-12-6-8-13(9-7-12)19-18-16(21(26)27)11-17(23-20(18)25-24-19)14-4-3-5-15(22)10-14/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyICLOXKIELCFJTK-UHFFFAOYSA-N
XLogP5.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-ethylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548899
6-(3-ethoxy-2-hydroxyphenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135656857
3-(4-ethylphenyl)-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548922
6-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548804
6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22426563
3-(4-methylphenyl)-6-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 126458786
6-(5-bromo-2-fluorophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548858
ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684642
ethyl 6-(4-methoxycarbonylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684834
6-(2,3-dihydroxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572693
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747
6-(4-chlorophenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548743

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 22548932) is 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is CCc1ccc(-c2[nH]nc3nc(-c4cccc(Br)c4)cc(C(=O)O)c23)cc1.
What is the InChIKey of 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is ICLOXKIELCFJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c1-2-12-6-8-13(9-7-12)19-18-16(21(26)27)11-17(23-20(18)25-24-19)14-4-3-5-15(22)10-14/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 22548932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).