ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate

C23H21N3O2 — CID 58565892

IUPACethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(CC)cc4)[nH]nc3n2)cc1
InChIInChI=1S/C23H21N3O2/c1-3-15-5-7-17(8-6-15)21-19-13-14-20(24-22(19)26-25-21)16-9-11-18(12-10-16)23(27)28-4-2/h5-14H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyBPHKTLXUJWIVFP-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.03
Rot. Bonds5

About ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate

ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (PubChem CID 58565892) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
PubChem CID58565892
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Nameethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(CC)cc4)[nH]nc3n2)cc1
InChIInChI=1S/C23H21N3O2/c1-3-15-5-7-17(8-6-15)21-19-13-14-20(24-22(19)26-25-21)16-9-11-18(12-10-16)23(27)28-4-2/h5-14H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyBPHKTLXUJWIVFP-UHFFFAOYSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid
CID 69012028
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
CID 126752162
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-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684703
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
ethyl 6-(2,5-difluoro-4-hydroxyphenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684777
6-(4-ethylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548899
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684797
ethyl 6-(4-methoxycarbonylphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684827
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The IUPAC name of ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (CID 58565892) is ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(-c4ccc(CC)cc4)[nH]nc3n2)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The InChIKey is BPHKTLXUJWIVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-3-15-5-7-17(8-6-15)21-19-13-14-20(24-22(19)26-25-21)16-9-11-18(12-10-16)23(27)28-4-2/h5-14H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate has a molecular weight of 371.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 58565892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).