[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C25H23N5O4 — CID 25499383

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H23N5O4/c1-16(23(31)29-25(33)26-2)34-24(32)19-13-21(18-11-7-4-8-12-18)28-22-20(19)14-27-30(22)15-17-9-5-3-6-10-17/h3-14,16H,15H2,1-2H3,(H2,26,29,31,33)/t16-/m0/s1
InChIKeyKYHBWBZURQJBRP-INIZCTEOSA-N
MW457.49 g/mol
LogP3.15
Rot. Bonds6

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 25499383) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID25499383
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H23N5O4/c1-16(23(31)29-25(33)26-2)34-24(32)19-13-21(18-11-7-4-8-12-18)28-22-20(19)14-27-30(22)15-17-9-5-3-6-10-17/h3-14,16H,15H2,1-2H3,(H2,26,29,31,33)/t16-/m0/s1
InChIKeyKYHBWBZURQJBRP-INIZCTEOSA-N
XLogP3.15
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46698171
[1-(benzylamino)-1-oxopropan-2-yl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693529
2-oxopropyl 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696750
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693995
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7985214
1-benzyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 113220360
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395361
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46696785
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8888440
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46698273
1-benzyl-N-(2-methylsulfonylphenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55535001
N-[(1R)-1-cyclopropylethyl]-6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 41042469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 25499383) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is KYHBWBZURQJBRP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-16(23(31)29-25(33)26-2)34-24(32)19-13-21(18-11-7-4-8-12-18)28-22-20(19)14-27-30(22)15-17-9-5-3-6-10-17/h3-14,16H,15H2,1-2H3,(H2,26,29,31,33)/t16-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 25499383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).