[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C23H26N4O5S — CID 30800085

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)n1ncc2c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc(-c3ccccc3)nc21
InChIInChI=1S/C23H26N4O5S/c1-15(2)27-22-19(12-24-27)18(11-20(25-22)16-7-5-4-6-8-16)23(29)32-13-21(28)26(3)17-9-10-33(30,31)14-17/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyBVZHOXAJBCCPPW-QGZVFWFLSA-N
MW470.55 g/mol
LogP2.48
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30800085) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID30800085
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)n1ncc2c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc(-c3ccccc3)nc21
InChIInChI=1S/C23H26N4O5S/c1-15(2)27-22-19(12-24-27)18(11-20(25-22)16-7-5-4-6-8-16)23(29)32-13-21(28)26(3)17-9-10-33(30,31)14-17/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyBVZHOXAJBCCPPW-QGZVFWFLSA-N
XLogP2.48
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024203
2-oxopropyl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8897790
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43032369
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800134
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 26004820
propan-2-yl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46538389
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024196
[2-oxo-2-(pentan-3-ylamino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980481
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980450
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980412
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980655
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 30800085) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)n1ncc2c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc(-c3ccccc3)nc21.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is BVZHOXAJBCCPPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15(2)27-22-19(12-24-27)18(11-20(25-22)16-7-5-4-6-8-16)23(29)32-13-21(28)26(3)17-9-10-33(30,31)14-17/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30800085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).