6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid

C11H14N4O5 — CID 137085495

IUPAC6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H14N4O5/c1-6-2-3-7(11(17)18)5-14(6)10(16)8-4-9(13-12-8)15(19)20/h4,6-7H,2-3,5H2,1H3,(H,12,13)(H,17,18)
InChIKeySJDSVSWARPUOIR-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.64
Rot. Bonds3

About 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid

6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 137085495) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID137085495
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H14N4O5/c1-6-2-3-7(11(17)18)5-14(6)10(16)8-4-9(13-12-8)15(19)20/h4,6-7H,2-3,5H2,1H3,(H,12,13)(H,17,18)
InChIKeySJDSVSWARPUOIR-UHFFFAOYSA-N
XLogP0.64
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid (CID 137085495) is 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SJDSVSWARPUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-6-2-3-7(11(17)18)5-14(6)10(16)8-4-9(13-12-8)15(19)20/h4,6-7H,2-3,5H2,1H3,(H,12,13)(H,17,18).
What are the key properties of 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid?
6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(5-nitro-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 137085495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).