[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H26N4O3 — CID 46519459

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NCCC(C)C)c12
InChIInChI=1S/C22H26N4O3/c1-14(2)10-11-23-19(27)13-29-22(28)17-12-18(16-8-6-5-7-9-16)24-21-20(17)15(3)25-26(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27)
InChIKeyYNEDYQJJNNEWEA-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.26
Rot. Bonds7

About [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46519459) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46519459
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NCCC(C)C)c12
InChIInChI=1S/C22H26N4O3/c1-14(2)10-11-23-19(27)13-29-22(28)17-12-18(16-8-6-5-7-9-16)24-21-20(17)15(3)25-26(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27)
InChIKeyYNEDYQJJNNEWEA-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509352
[2-(diethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509351
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55517738
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
N-(2-hydroxyethyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56763090
N-(3-amino-2-methylpropyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119997751
N-(2-methoxyethyl)-1,3-dimethyl-N-(2-methylpropyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 32954817
3-[(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520164
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42895584
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509367
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46519459) is [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NCCC(C)C)c12.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YNEDYQJJNNEWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)10-11-23-19(27)13-29-22(28)17-12-18(16-8-6-5-7-9-16)24-21-20(17)15(3)25-26(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,23,27).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46519459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).