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

C21H16ClN3O3 — CID 22426563

IUPAC6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCOc1ccc(-c2[nH]nc3nc(-c4cccc(Cl)c4)cc(C(=O)O)c23)cc1
InChIInChI=1S/C21H16ClN3O3/c1-2-28-15-8-6-12(7-9-15)19-18-16(21(26)27)11-17(23-20(18)25-24-19)13-4-3-5-14(22)10-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQTMYLOIODGUKOP-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.04
Rot. Bonds5

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

6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 22426563) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID22426563
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCCOc1ccc(-c2[nH]nc3nc(-c4cccc(Cl)c4)cc(C(=O)O)c23)cc1
InChIInChI=1S/C21H16ClN3O3/c1-2-28-15-8-6-12(7-9-15)19-18-16(21(26)27)11-17(23-20(18)25-24-19)13-4-3-5-14(22)10-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyQTMYLOIODGUKOP-UHFFFAOYSA-N
XLogP5.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572896
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71821260
6-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22426568
6-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548804
6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548932
6-(4-ethylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548899
6-(2-ethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548883
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
6-(3-ethoxy-2-hydroxyphenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135656857
ethyl 6-(4-methoxycarbonylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684834
ethyl 6-(4-methoxycarbonylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684810

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 22426563) is 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is CCOc1ccc(-c2[nH]nc3nc(-c4cccc(Cl)c4)cc(C(=O)O)c23)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is QTMYLOIODGUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-2-28-15-8-6-12(7-9-15)19-18-16(21(26)27)11-17(23-20(18)25-24-19)13-4-3-5-14(22)10-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 393.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 22426563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).