[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H24N4O7 — CID 4788323

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C19H24N4O7/c1-5-28-15-8-7-14(9-16(15)29-6-2)20-17(24)11-30-18(25)10-22-13(4)19(23(26)27)12(3)21-22/h7-9H,5-6,10-11H2,1-4H3,(H,20,24)
InChIKeyYNIAEEIGWTYLMH-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.39
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 4788323) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID4788323
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC
InChIInChI=1S/C19H24N4O7/c1-5-28-15-8-7-14(9-16(15)29-6-2)20-17(24)11-30-18(25)10-22-13(4)19(23(26)27)12(3)21-22/h7-9H,5-6,10-11H2,1-4H3,(H,20,24)
InChIKeyYNIAEEIGWTYLMH-UHFFFAOYSA-N
XLogP2.39
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
ethyl (3,5-dimethyl-4-{[(3-methyl-4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507006
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 24687034
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 24982871
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 813472
ethyl (3,5-dimethyl-4-{[(4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1506995
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-1,3-benzodioxol-5-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981348
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
CID 9463533
ethyl (3,5-dimethyl-4-{[(2-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507427
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide
CID 2714713
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 4788323) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCOc1ccc(NC(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is YNIAEEIGWTYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7/c1-5-28-15-8-7-14(9-16(15)29-6-2)20-17(24)11-30-18(25)10-22-13(4)19(23(26)27)12(3)21-22/h7-9H,5-6,10-11H2,1-4H3,(H,20,24).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 420.42 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 4788323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).