ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

C26H25N3O4 — CID 155684703

IUPACethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)OC)cc2)nc2n[nH]c(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C26H25N3O4/c1-5-33-26(31)20-14-21(17-8-12-19(13-9-17)25(30)32-4)27-24-22(20)23(28-29-24)18-10-6-16(7-11-18)15(2)3/h6-15H,5H2,1-4H3,(H,27,28,29)
InChIKeyRRWKKIKLSWQOPM-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.38
Rot. Bonds6

About ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 155684703) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID155684703
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nameethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)OC)cc2)nc2n[nH]c(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C26H25N3O4/c1-5-33-26(31)20-14-21(17-8-12-19(13-9-17)25(30)32-4)27-24-22(20)23(28-29-24)18-10-6-16(7-11-18)15(2)3/h6-15H,5H2,1-4H3,(H,27,28,29)
InChIKeyRRWKKIKLSWQOPM-UHFFFAOYSA-N
XLogP5.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxycarbonylphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684827
ethyl 3-(4-ethylphenyl)-6-[4-(2-methoxy-2-oxoethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684642
ethyl 4-[3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
CID 58565892
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 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684797
ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
CID 69230482
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71821260
4-[3-(4-ethoxycarbonylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-2-ethylbenzoic acid
CID 69012028
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 155684703) is ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C(=O)OC)cc2)nc2n[nH]c(-c3ccc(C(C)C)cc3)c12.
What is the InChIKey of ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is RRWKKIKLSWQOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-5-33-26(31)20-14-21(17-8-12-19(13-9-17)25(30)32-4)27-24-22(20)23(28-29-24)18-10-6-16(7-11-18)15(2)3/h6-15H,5H2,1-4H3,(H,27,28,29).
What are the key properties of ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxycarbonylphenyl)-3-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 155684703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).