ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate

C27H22N4O3 — CID 11476465

IUPACethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)cc1
InChIInChI=1S/C27H22N4O3/c1-2-34-27(33)22-17-28-26-23(25(22)29-19-13-15-21(32)16-14-19)24(18-9-5-3-6-10-18)30-31(26)20-11-7-4-8-12-20/h3-17,32H,2H2,1H3,(H,28,29)
InChIKeyKLGTWDUDMFFZBM-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.71
Rot. Bonds6

About ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11476465) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11476465
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Nameethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)cc1
InChIInChI=1S/C27H22N4O3/c1-2-34-27(33)22-17-28-26-23(25(22)29-19-13-15-21(32)16-14-19)24(18-9-5-3-6-10-18)30-31(26)20-11-7-4-8-12-20/h3-17,32H,2H2,1H3,(H,28,29)
InChIKeyKLGTWDUDMFFZBM-UHFFFAOYSA-N
XLogP5.71
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11476465) is ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is KLGTWDUDMFFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-2-34-27(33)22-17-28-26-23(25(22)29-19-13-15-21(32)16-14-19)24(18-9-5-3-6-10-18)30-31(26)20-11-7-4-8-12-20/h3-17,32H,2H2,1H3,(H,28,29).
What are the key properties of ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).