[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C24H21N5O5 — CID 46509320

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C24H21N5O5/c1-14-21-19(13-20(16-8-5-4-6-9-16)26-22(21)28(3)27-14)24(31)34-15(2)23(30)25-17-10-7-11-18(12-17)29(32)33/h4-13,15H,1-3H3,(H,25,30)
InChIKeyDMTTYZZMDLCTFQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.04
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46509320) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46509320
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C24H21N5O5/c1-14-21-19(13-20(16-8-5-4-6-9-16)26-22(21)28(3)27-14)24(31)34-15(2)23(30)25-17-10-7-11-18(12-17)29(32)33/h4-13,15H,1-3H3,(H,25,30)
InChIKeyDMTTYZZMDLCTFQ-UHFFFAOYSA-N
XLogP4.04
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.04
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-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396
[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46806597
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42895584
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682163
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46516996
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509367
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509296
1,3-dimethyl-N-(2-methyl-5-nitrophenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 43038283
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
N-(3-chlorophenyl)-1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 166199194
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46509320) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DMTTYZZMDLCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-14-21-19(13-20(16-8-5-4-6-9-16)26-22(21)28(3)27-14)24(31)34-15(2)23(30)25-17-10-7-11-18(12-17)29(32)33/h4-13,15H,1-3H3,(H,25,30).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 4.04, 6 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] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46509320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).