[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H22N4O3S — CID 4543520

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)c3ccccc3)c12
InChIInChI=1S/C27H22N4O3S/c1-18-25-21(27(33)34-17-24(32)30(2)19-10-5-3-6-11-19)16-22(23-14-9-15-35-23)28-26(25)31(29-18)20-12-7-4-8-13-20/h3-16H,17H2,1-2H3
InChIKeyPGGJLXXNYOSNLZ-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.28
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 4543520) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID4543520
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)c3ccccc3)c12
InChIInChI=1S/C27H22N4O3S/c1-18-25-21(27(33)34-17-24(32)30(2)19-10-5-3-6-11-19)16-22(23-14-9-15-35-23)28-26(25)31(29-18)20-12-7-4-8-13-20/h3-16H,17H2,1-2H3
InChIKeyPGGJLXXNYOSNLZ-UHFFFAOYSA-N
XLogP5.28
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
(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
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 5014535
1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42898574
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-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42970739
[(1S)-2-oxocyclohexyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2407842
N-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 2469100
1,3-dimethyl-N-phenyl-N-prop-2-enyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55551064
[2-(4-methylphenyl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23879160
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2096325

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 4543520) is [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)N(C)c3ccccc3)c12.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is PGGJLXXNYOSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-18-25-21(27(33)34-17-24(32)30(2)19-10-5-3-6-11-19)16-22(23-14-9-15-35-23)28-26(25)31(29-18)20-12-7-4-8-13-20/h3-16H,17H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 482.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 4543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).