phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C21H17N3O3S — CID 46509925

IUPACphenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)c3ccccc3)c12
InChIInChI=1S/C21H17N3O3S/c1-13-19-15(21(26)27-12-17(25)14-7-4-3-5-8-14)11-16(18-9-6-10-28-18)22-20(19)24(2)23-13/h3-11H,12H2,1-2H3
InChIKeyIDJPJFVNJHLJRN-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.04
Rot. Bonds5

About phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46509925) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namephenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46509925
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namephenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)c3ccccc3)c12
InChIInChI=1S/C21H17N3O3S/c1-13-19-15(21(26)27-12-17(25)14-7-4-3-5-8-14)11-16(18-9-6-10-28-18)22-20(19)24(2)23-13/h3-11H,12H2,1-2H3
InChIKeyIDJPJFVNJHLJRN-UHFFFAOYSA-N
XLogP4.04
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46603194
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30926063
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 4543520
N,1,3-trimethyl-N-(2-phenoxyethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55522947
3-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]propanoic acid
CID 120516645
1,3-dimethyl-N-[(3-methylphenyl)methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55558498
1,3-dimethyl-N-phenyl-N-prop-2-enyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55551064
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
N-(1-hydroxy-2-methylpropan-2-yl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 110001025
2-[(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 120702259
(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

Frequently Asked Questions

What is the IUPAC name of phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46509925) is phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)OCC(=O)c3ccccc3)c12.
What is the InChIKey of phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is IDJPJFVNJHLJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-19-15(21(26)27-12-17(25)14-7-4-3-5-8-14)11-16(18-9-6-10-28-18)22-20(19)24(2)23-13/h3-11H,12H2,1-2H3.
What are the key properties of phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46509925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).