[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

C17H18N4O6 — CID 46696710

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-9-14(10(2)20(4)19-9)15(22)17(24)27-11(3)16(23)18-12-7-5-6-8-13(12)21(25)26/h5-8,11H,1-4H3,(H,18,23)
InChIKeyBTFOEANPOOXTRF-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.70
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 46696710) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID46696710
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-9-14(10(2)20(4)19-9)15(22)17(24)27-11(3)16(23)18-12-7-5-6-8-13(12)21(25)26/h5-8,11H,1-4H3,(H,18,23)
InChIKeyBTFOEANPOOXTRF-UHFFFAOYSA-N
XLogP1.70
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833634
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962259
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 46696710) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is BTFOEANPOOXTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-9-14(10(2)20(4)19-9)15(22)17(24)27-11(3)16(23)18-12-7-5-6-8-13(12)21(25)26/h5-8,11H,1-4H3,(H,18,23).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 374.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 46696710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).