[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C15H16N4O6 — CID 16961002

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-3-24-11-4-5-12(13(6-11)19(22)23)17-14(20)9-25-15(21)10-7-16-18(2)8-10/h4-8H,3,9H2,1-2H3,(H,17,20)
InChIKeyJCNGDZISMWGQAL-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.52
Rot. Bonds7

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 16961002) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID16961002
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-3-24-11-4-5-12(13(6-11)19(22)23)17-14(20)9-25-15(21)10-7-16-18(2)8-10/h4-8H,3,9H2,1-2H3,(H,17,20)
InChIKeyJCNGDZISMWGQAL-UHFFFAOYSA-N
XLogP1.52
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.52
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'}

Analyze [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate 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

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961016
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 27985221
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
CID 26061714
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 16961002) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cnn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is JCNGDZISMWGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-3-24-11-4-5-12(13(6-11)19(22)23)17-14(20)9-25-15(21)10-7-16-18(2)8-10/h4-8H,3,9H2,1-2H3,(H,17,20).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16961002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).