ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate

C23H28N4O2 — CID 69185511

IUPACethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C2CCCCC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C23H28N4O2/c1-4-27-22-18(14-25-27)19(17-11-15(3)12-24-13-17)20(23(28)29-5-2)21(26-22)16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3
InChIKeyVDEHSKXKQGUKCZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.05
Rot. Bonds5

About ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 69185511) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID69185511
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C2CCCCC2)nc2c(cnn2CC)c1-c1cncc(C)c1
InChIInChI=1S/C23H28N4O2/c1-4-27-22-18(14-25-27)19(17-11-15(3)12-24-13-17)20(23(28)29-5-2)21(26-22)16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3
InChIKeyVDEHSKXKQGUKCZ-UHFFFAOYSA-N
XLogP5.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 69185511) is ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(C2CCCCC2)nc2c(cnn2CC)c1-c1cncc(C)c1.
What is the InChIKey of ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VDEHSKXKQGUKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-27-22-18(14-25-27)19(17-11-15(3)12-24-13-17)20(23(28)29-5-2)21(26-22)16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3.
What are the key properties of ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclohexyl-1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 69185511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).