ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H16N4O2S — CID 2819579

IUPACethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccccn1
InChIInChI=1S/C16H16N4O2S/c1-4-22-16(21)11-9-18-15-13(10(2)19-20(15)3)14(11)23-12-7-5-6-8-17-12/h5-9H,4H2,1-3H3
InChIKeyBIJVGKLHEFRBJS-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.00
Rot. Bonds4

About ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 2819579) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID2819579
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccccn1
InChIInChI=1S/C16H16N4O2S/c1-4-22-16(21)11-9-18-15-13(10(2)19-20(15)3)14(11)23-12-7-5-6-8-17-12/h5-9H,4H2,1-3H3
InChIKeyBIJVGKLHEFRBJS-UHFFFAOYSA-N
XLogP3.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 2819579) is ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccccn1.
What is the InChIKey of ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BIJVGKLHEFRBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-4-22-16(21)11-9-18-15-13(10(2)19-20(15)3)14(11)23-12-7-5-6-8-17-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 2819579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).