ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C20H17N5O2 — CID 2370808

IUPACethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)nc2c1c(C)nn2CCC#N
InChIInChI=1S/C20H17N5O2/c1-3-27-20(26)16-11-17(15-7-5-14(12-22)6-8-15)23-19-18(16)13(2)24-25(19)10-4-9-21/h5-8,11H,3-4,10H2,1-2H3
InChIKeyJOTQZVVSJNPPDM-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.37
Rot. Bonds5

About ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 2370808) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID2370808
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Nameethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)nc2c1c(C)nn2CCC#N
InChIInChI=1S/C20H17N5O2/c1-3-27-20(26)16-11-17(15-7-5-14(12-22)6-8-15)23-19-18(16)13(2)24-25(19)10-4-9-21/h5-8,11H,3-4,10H2,1-2H3
InChIKeyJOTQZVVSJNPPDM-UHFFFAOYSA-N
XLogP3.37
TPSA104.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 2370808) is ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C#N)cc2)nc2c1c(C)nn2CCC#N.
What is the InChIKey of ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is JOTQZVVSJNPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-3-27-20(26)16-11-17(15-7-5-14(12-22)6-8-15)23-19-18(16)13(2)24-25(19)10-4-9-21/h5-8,11H,3-4,10H2,1-2H3.
What are the key properties of ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 2370808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).