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

C17H18N4O3 — CID 11267353

IUPACethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(O)cc1
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)13-9-18-16-14(10(2)20-21(16)3)15(13)19-11-5-7-12(22)8-6-11/h5-9,22H,4H2,1-3H3,(H,18,19)
InChIKeyUDQRQHFAQQOKHZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.90
Rot. Bonds4

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

ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11267353) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11267353
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(O)cc1
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)13-9-18-16-14(10(2)20-21(16)3)15(13)19-11-5-7-12(22)8-6-11/h5-9,22H,4H2,1-3H3,(H,18,19)
InChIKeyUDQRQHFAQQOKHZ-UHFFFAOYSA-N
XLogP2.90
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.90
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-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11267353) is ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is UDQRQHFAQQOKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-24-17(23)13-9-18-16-14(10(2)20-21(16)3)15(13)19-11-5-7-12(22)8-6-11/h5-9,22H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.90, 4 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-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11267353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).