2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid

C11H16N4O5 — CID 62111591

IUPAC2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-2-3-4-8(11(17)18)12-10(16)7-14-6-5-9(13-14)15(19)20/h5-6,8H,2-4,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyIJFXAOACEOFYMC-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.55
Rot. Bonds8

About 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid

2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 62111591) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid
PubChem CID62111591
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-2-3-4-8(11(17)18)12-10(16)7-14-6-5-9(13-14)15(19)20/h5-6,8H,2-4,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyIJFXAOACEOFYMC-UHFFFAOYSA-N
XLogP0.55
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid (CID 62111591) is 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid is CCCCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is IJFXAOACEOFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-2-3-4-8(11(17)18)12-10(16)7-14-6-5-9(13-14)15(19)20/h5-6,8H,2-4,7H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid?
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 62111591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).