1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid

C11H14N4O5 — CID 62034580

IUPAC1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C11H14N4O5/c16-10(7-14-5-3-9(12-14)15(19)20)13-4-1-2-8(6-13)11(17)18/h3,5,8H,1-2,4,6-7H2,(H,17,18)
InChIKeyPCDIJKNCXOAQDG-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.11
Rot. Bonds4

About 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid

1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 62034580) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID62034580
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C11H14N4O5/c16-10(7-14-5-3-9(12-14)15(19)20)13-4-1-2-8(6-13)11(17)18/h3,5,8H,1-2,4,6-7H2,(H,17,18)
InChIKeyPCDIJKNCXOAQDG-UHFFFAOYSA-N
XLogP0.11
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
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 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 62034580) is 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1.
What is the InChIKey of 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is PCDIJKNCXOAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-10(7-14-5-3-9(12-14)15(19)20)13-4-1-2-8(6-13)11(17)18/h3,5,8H,1-2,4,6-7H2,(H,17,18).
What are the key properties of 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid?
1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 62034580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).