[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

C17H18N4O3 — CID 41406113

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc[nH]2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C17H18N4O3/c1-10(2)21-16-13(8-19-21)12(7-11(3)20-16)17(23)24-9-15(22)14-5-4-6-18-14/h4-8,10,18H,9H2,1-3H3
InChIKeyNJZFJDUEBBUKFU-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.69
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 41406113) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID41406113
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc[nH]2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C17H18N4O3/c1-10(2)21-16-13(8-19-21)12(7-11(3)20-16)17(23)24-9-15(22)14-5-4-6-18-14/h4-8,10,18H,9H2,1-3H3
InChIKeyNJZFJDUEBBUKFU-UHFFFAOYSA-N
XLogP2.69
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 37227711
(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 42928941
2-oxopropyl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8897790
(4-methyl-1,3-thiazol-5-yl)methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 75498066
[1-(carbamoylamino)-1-oxopropan-2-yl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46675930
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800165
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406873
[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 37228190
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406540
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46676102
benzyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907534
6-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 100616519

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 41406113) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc[nH]2)c2cnn(C(C)C)c2n1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is NJZFJDUEBBUKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10(2)21-16-13(8-19-21)12(7-11(3)20-16)17(23)24-9-15(22)14-5-4-6-18-14/h4-8,10,18H,9H2,1-3H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 41406113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).