ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C17H22N4O5S — CID 2978433

IUPACethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)sc(C)c1C
InChIInChI=1S/C17H22N4O5S/c1-7-26-17(23)13-8(2)12(6)27-16(13)18-15(22)11(5)20-10(4)14(21(24)25)9(3)19-20/h11H,7H2,1-6H3,(H,18,22)
InChIKeyOHXADGHIGNHBTE-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2978433) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2978433
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Nameethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)sc(C)c1C
InChIInChI=1S/C17H22N4O5S/c1-7-26-17(23)13-8(2)12(6)27-16(13)18-15(22)11(5)20-10(4)14(21(24)25)9(3)19-20/h11H,7H2,1-6H3,(H,18,22)
InChIKeyOHXADGHIGNHBTE-UHFFFAOYSA-N
XLogP3.46
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.46
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

ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 27151226
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2982092
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 2978433) is ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OHXADGHIGNHBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-7-26-17(23)13-8(2)12(6)27-16(13)18-15(22)11(5)20-10(4)14(21(24)25)9(3)19-20/h11H,7H2,1-6H3,(H,18,22).
What are the key properties of ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2978433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).