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

C32H33N5O3 — CID 6918790

IUPACethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C32H33N5O3/c1-4-36(5-2)21-23-19-24(17-18-27(23)38)34-30-26(32(39)40-6-3)20-33-31-28(30)29(22-13-9-7-10-14-22)35-37(31)25-15-11-8-12-16-25/h7-20,38H,4-6,21H2,1-3H3,(H,33,34)
InChIKeyXZQQAQOYFRNUOR-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.56
Rot. Bonds10

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

ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 6918790) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID6918790
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Nameethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1
InChIInChI=1S/C32H33N5O3/c1-4-36(5-2)21-23-19-24(17-18-27(23)38)34-30-26(32(39)40-6-3)20-33-31-28(30)29(22-13-9-7-10-14-22)35-37(31)25-15-11-8-12-16-25/h7-20,38H,4-6,21H2,1-3H3,(H,33,34)
InChIKeyXZQQAQOYFRNUOR-UHFFFAOYSA-N
XLogP6.56
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 6918790) is ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)c(CN(CC)CC)c1.
What is the InChIKey of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XZQQAQOYFRNUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-4-36(5-2)21-23-19-24(17-18-27(23)38)34-30-26(32(39)40-6-3)20-33-31-28(30)29(22-13-9-7-10-14-22)35-37(31)25-15-11-8-12-16-25/h7-20,38H,4-6,21H2,1-3H3,(H,33,34).
What are the key properties of ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 6918790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).