2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid

C11H10N4O5S — CID 115284156

IUPAC2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H10N4O5S/c16-9(6-14-5-7(4-12-14)15(19)20)13-10(11(17)18)8-2-1-3-21-8/h1-5,10H,6H2,(H,13,16)(H,17,18)
InChIKeyXUPDMAWLWLMVEN-UHFFFAOYSA-N
MW310.29 g/mol
LogP0.79
Rot. Bonds6

About 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284156) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115284156
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H10N4O5S/c16-9(6-14-5-7(4-12-14)15(19)20)13-10(11(17)18)8-2-1-3-21-8/h1-5,10H,6H2,(H,13,16)(H,17,18)
InChIKeyXUPDMAWLWLMVEN-UHFFFAOYSA-N
XLogP0.79
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
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

(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
6-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63642913
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414
N-[1-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 126827824
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35015141
2-(4-nitropyrazol-1-yl)-N-[(1R)-1-pyridin-2-ylpropyl]acetamide
CID 126827782
5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid (CID 115284156) is 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid is O=C(Cn1cc([N+](=O)[O-])cn1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is XUPDMAWLWLMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c16-9(6-14-5-7(4-12-14)15(19)20)13-10(11(17)18)8-2-1-3-21-8/h1-5,10H,6H2,(H,13,16)(H,17,18).
What are the key properties of 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 310.29 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).