[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C25H23N5O5 — CID 46806597

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O5/c1-15(2)29-23-21(14-26-29)20(13-22(28-23)17-8-5-4-6-9-17)25(32)35-16(3)24(31)27-18-10-7-11-19(12-18)30(33)34/h4-16H,1-3H3,(H,27,31)
InChIKeyOVPFXQQJSXMABA-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.77
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46806597) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46806597
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O5/c1-15(2)29-23-21(14-26-29)20(13-22(28-23)17-8-5-4-6-9-17)25(32)35-16(3)24(31)27-18-10-7-11-19(12-18)30(33)34/h4-16H,1-3H3,(H,27,31)
InChIKeyOVPFXQQJSXMABA-UHFFFAOYSA-N
XLogP4.77
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8888440
propan-2-yl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46538389
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55780554
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)ethanone
CID 59373559
2-oxopropyl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8897790
[1-oxo-1-(2-phenylanilino)propan-2-yl] 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024349
N-(4-carbamoyl-3-methylphenyl)-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 56517165
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682163
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8888431

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46806597) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(OC(=O)c1cc(-c2ccccc2)nc2c1cnn2C(C)C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is OVPFXQQJSXMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-15(2)29-23-21(14-26-29)20(13-22(28-23)17-8-5-4-6-9-17)25(32)35-16(3)24(31)27-18-10-7-11-19(12-18)30(33)34/h4-16H,1-3H3,(H,27,31).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46806597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).