[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C23H18ClN5O5 — CID 43043023

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc12
InChIInChI=1S/C23H18ClN5O5/c1-13-17-10-15(12-25-21(17)28(2)27-13)23(31)34-20(14-6-4-3-5-7-14)22(30)26-16-8-9-18(24)19(11-16)29(32)33/h3-12,20H,1-2H3,(H,26,30)
InChIKeyNKJSZSNMRGVOFF-UHFFFAOYSA-N
MW479.88 g/mol
LogP4.38
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 43043023) has the molecular formula C23H18ClN5O5 and a molecular weight of 479.88 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID43043023
Molecular FormulaC23H18ClN5O5
Molecular Weight479.88 g/mol
Exact Mass479.10
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc12
InChIInChI=1S/C23H18ClN5O5/c1-13-17-10-15(12-25-21(17)28(2)27-13)23(31)34-20(14-6-4-3-5-7-14)22(30)26-16-8-9-18(24)19(11-16)29(32)33/h3-12,20H,1-2H3,(H,26,30)
InChIKeyNKJSZSNMRGVOFF-UHFFFAOYSA-N
XLogP4.38
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 54.38
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

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
N-(3-chloro-4-cyanophenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78839832
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 42937467
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 55319511

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 43043023) is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OC(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)cc12.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is NKJSZSNMRGVOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O5/c1-13-17-10-15(12-25-21(17)28(2)27-13)23(31)34-20(14-6-4-3-5-7-14)22(30)26-16-8-9-18(24)19(11-16)29(32)33/h3-12,20H,1-2H3,(H,26,30).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 479.88 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 43043023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).