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

C8H10N4O6 — CID 43357618

IUPAC3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC(CO)C(=O)O
InChIInChI=1S/C8H10N4O6/c13-4-6(8(15)16)10-7(14)3-11-2-5(1-9-11)12(17)18/h1-2,6,13H,3-4H2,(H,10,14)(H,15,16)
InChIKeyNPXCRYPXNFJBPO-UHFFFAOYSA-N
MW258.19 g/mol
LogP-1.65
Rot. Bonds6

About 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid

3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 43357618) has the molecular formula C8H10N4O6 and a molecular weight of 258.19 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
PubChem CID43357618
Molecular FormulaC8H10N4O6
Molecular Weight258.19 g/mol
Exact Mass258.06
IUPAC Name3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC(CO)C(=O)O
InChIInChI=1S/C8H10N4O6/c13-4-6(8(15)16)10-7(14)3-11-2-5(1-9-11)12(17)18/h1-2,6,13H,3-4H2,(H,10,14)(H,15,16)
InChIKeyNPXCRYPXNFJBPO-UHFFFAOYSA-N
XLogP-1.65
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
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
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284156
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
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
6-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63642913
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid (CID 43357618) is 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid is O=C(Cn1cc([N+](=O)[O-])cn1)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is NPXCRYPXNFJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O6/c13-4-6(8(15)16)10-7(14)3-11-2-5(1-9-11)12(17)18/h1-2,6,13H,3-4H2,(H,10,14)(H,15,16).
What are the key properties of 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid?
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 258.19 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 43357618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).