(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid

C8H10N4O5 — CID 54990888

IUPAC(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C8H10N4O5/c1-5(8(14)15)10-7(13)4-11-3-6(2-9-11)12(16)17/h2-3,5H,4H2,1H3,(H,10,13)(H,14,15)/t5-/m1/s1
InChIKeyKURWYUKKWQKNOL-RXMQYKEDSA-N
MW242.19 g/mol
LogP-0.62
Rot. Bonds5

About (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid

(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 54990888) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
PubChem CID54990888
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Name(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C8H10N4O5/c1-5(8(14)15)10-7(13)4-11-3-6(2-9-11)12(16)17/h2-3,5H,4H2,1H3,(H,10,13)(H,14,15)/t5-/m1/s1
InChIKeyKURWYUKKWQKNOL-RXMQYKEDSA-N
XLogP-0.62
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284156
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
N-[1-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 126827824
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35015141
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid (CID 54990888) is (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid is C[C@@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is KURWYUKKWQKNOL-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10N4O5/c1-5(8(14)15)10-7(13)4-11-3-6(2-9-11)12(16)17/h2-3,5H,4H2,1H3,(H,10,13)(H,14,15)/t5-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 242.19 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 54990888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).