2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

C11H14N4O5S — CID 63790459

IUPAC2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O5S/c1-2-10-14(8(6-21-10)11(17)18)9(16)5-13-4-7(3-12-13)15(19)20/h3-4,8,10H,2,5-6H2,1H3,(H,17,18)
InChIKeyZZXKTSGQFRVVME-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.56
Rot. Bonds5

About 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790459) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790459
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O5S/c1-2-10-14(8(6-21-10)11(17)18)9(16)5-13-4-7(3-12-13)15(19)20/h3-4,8,10H,2,5-6H2,1H3,(H,17,18)
InChIKeyZZXKTSGQFRVVME-UHFFFAOYSA-N
XLogP0.56
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-(4-nitropyrazol-1-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432947
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792537
2-ethyl-3-(3-propoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791513
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 63790459) is 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZZXKTSGQFRVVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-2-10-14(8(6-21-10)11(17)18)9(16)5-13-4-7(3-12-13)15(19)20/h3-4,8,10H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-(4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).