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

C16H16N4O6 — CID 38849963

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O6/c1-9-14(10(2)19(3)18-9)15(22)16(23)26-8-13(21)17-11-4-6-12(7-5-11)20(24)25/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyWTGSVLFTNLZMHN-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.31
Rot. Bonds6

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

[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 38849963) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID38849963
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O6/c1-9-14(10(2)19(3)18-9)15(22)16(23)26-8-13(21)17-11-4-6-12(7-5-11)20(24)25/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyWTGSVLFTNLZMHN-UHFFFAOYSA-N
XLogP1.31
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.31
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'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 17409784
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134015977
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476637
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 38849963) is [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is WTGSVLFTNLZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c1-9-14(10(2)19(3)18-9)15(22)16(23)26-8-13(21)17-11-4-6-12(7-5-11)20(24)25/h4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate?
[2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 360.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 38849963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).