[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H26N4O3 — CID 46509352

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C
InChIInChI=1S/C22H26N4O3/c1-5-9-14(2)23-19(27)13-29-22(28)17-12-18(16-10-7-6-8-11-16)24-21-20(17)15(3)25-26(21)4/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,23,27)
InChIKeyZKPRBGTXQUAQOO-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.41
Rot. Bonds7

About [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46509352) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46509352
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C
InChIInChI=1S/C22H26N4O3/c1-5-9-14(2)23-19(27)13-29-22(28)17-12-18(16-10-7-6-8-11-16)24-21-20(17)15(3)25-26(21)4/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,23,27)
InChIKeyZKPRBGTXQUAQOO-UHFFFAOYSA-N
XLogP3.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519459
[2-(diethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509351
1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46516996
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509296
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55517738
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55504917
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18207668
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42895584
N-(3-amino-2-methylpropyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119997751
N-[1-(2-methoxyphenyl)ethyl]-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42930632
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396
1,3-dimethyl-6-phenyl-N-(1-pyridin-4-ylethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 51322660

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46509352) is [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CCCC(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is ZKPRBGTXQUAQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-9-14(2)23-19(27)13-29-22(28)17-12-18(16-10-7-6-8-11-16)24-21-20(17)15(3)25-26(21)4/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,23,27).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46509352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).