4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid

C24H21N3O4 — CID 69012028

IUPAC4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2[nH]nc3nc(-c4ccc(C(=O)O)c(CC)c4)ccc23)cc1
InChIInChI=1S/C24H21N3O4/c1-3-14-13-17(9-10-18(14)23(28)29)20-12-11-19-21(26-27-22(19)25-20)15-5-7-16(8-6-15)24(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJFEQTHHBWOIPLE-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.73
Rot. Bonds6

About 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid

4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid (PubChem CID 69012028) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid
PubChem CID69012028
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid
SMILESCCOC(=O)c1ccc(-c2[nH]nc3nc(-c4ccc(C(=O)O)c(CC)c4)ccc23)cc1
InChIInChI=1S/C24H21N3O4/c1-3-14-13-17(9-10-18(14)23(28)29)20-12-11-19-21(26-27-22(19)25-20)15-5-7-16(8-6-15)24(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJFEQTHHBWOIPLE-UHFFFAOYSA-N
XLogP4.73
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
CID 58565892
ethyl 6-(4-methoxycarbonylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684834
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684703
ethyl 6-(4-methoxycarbonylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684810
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684642
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
6-(4-ethylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548899
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid?
The IUPAC name of 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid (CID 69012028) is 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid is CCOC(=O)c1ccc(-c2[nH]nc3nc(-c4ccc(C(=O)O)c(CC)c4)ccc23)cc1.
What is the InChIKey of 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid?
The InChIKey is JFEQTHHBWOIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-14-13-17(9-10-18(14)23(28)29)20-12-11-19-21(26-27-22(19)25-20)15-5-7-16(8-6-15)24(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid?
4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid has a molecular weight of 415.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 69012028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).