1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C21H16N4O2S — CID 42898574

IUPAC1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OC(C)C#N)c12
InChIInChI=1S/C21H16N4O2S/c1-13(12-22)27-21(26)16-11-17(18-9-6-10-28-18)23-20-19(16)14(2)24-25(20)15-7-4-3-5-8-15/h3-11,13H,1-2H3
InChIKeyXFVVSHBRUNQGRR-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.53
Rot. Bonds4

About 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42898574) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42898574
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OC(C)C#N)c12
InChIInChI=1S/C21H16N4O2S/c1-13(12-22)27-21(26)16-11-17(18-9-6-10-28-18)23-20-19(16)14(2)24-25(20)15-7-4-3-5-8-15/h3-11,13H,1-2H3
InChIKeyXFVVSHBRUNQGRR-UHFFFAOYSA-N
XLogP4.53
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42970739
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 4543520
1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46516996
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 18147237
[(1S)-2-oxocyclohexyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2407842
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 5014535
N-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 2469100
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509925
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519528

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42898574) is 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OC(C)C#N)c12.
What is the InChIKey of 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XFVVSHBRUNQGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-13(12-22)27-21(26)16-11-17(18-9-6-10-28-18)23-20-19(16)14(2)24-25(20)15-7-4-3-5-8-15/h3-11,13H,1-2H3.
What are the key properties of 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42898574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).